###################################
# 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
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list
_Assigned_chem_shift_list.Entry_ID 21076
_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 0.01
_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 NOESY' 1 $sample_1 isotropic 21076 1
3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21076 1
4 '2D DQF-COSY' 1 $sample_1 isotropic 21076 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
1 $CcpNmr_Analysis . . 21076 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 HIS HA H 1 4.178 0.001 . 1 . 146 . . 1 HIS HA . 21076 1
2 . 1 1 1 1 HIS HB2 H 1 3.184 0.003 . 2 . 144 . . 1 HIS HB2 . 21076 1
3 . 1 1 1 1 HIS HB3 H 1 3.156 0.001 . 2 . 145 . . 1 HIS HB3 . 21076 1
4 . 1 1 1 1 HIS HD2 H 1 7.110 0.01 . 1 . 142 . . 1 HIS HD2 . 21076 1
5 . 1 1 1 1 HIS HE1 H 1 7.964 0.01 . 1 . 143 . . 1 HIS HE1 . 21076 1
6 . 1 1 2 2 ASP HA H 1 4.679 0.002 . 1 . 90 . . 723 ASP HA . 21076 1
7 . 1 1 2 2 ASP HB2 H 1 2.740 0.004 . 2 . 95 . . 723 ASP HB2 . 21076 1
8 . 1 1 2 2 ASP HB3 H 1 2.698 0.01 . 2 . 96 . . 723 ASP HB3 . 21076 1
9 . 1 1 3 3 ARG H H 1 8.703 0.01 . 1 . 70 . . 724 ARG H . 21076 1
10 . 1 1 3 3 ARG HA H 1 4.301 0.001 . 1 . 69 . . 724 ARG HA . 21076 1
11 . 1 1 3 3 ARG HB2 H 1 1.937 0.002 . 2 . 73 . . 724 ARG HB2 . 21076 1
12 . 1 1 3 3 ARG HB3 H 1 1.851 0.001 . 2 . 74 . . 724 ARG HB3 . 21076 1
13 . 1 1 3 3 ARG HD2 H 1 3.182 0.003 . 1 . 72 . . 724 ARG HD2 . 21076 1
14 . 1 1 3 3 ARG HD3 H 1 3.182 0.003 . 1 . 71 . . 724 ARG HD3 . 21076 1
15 . 1 1 3 3 ARG HG2 H 1 1.702 0.001 . 2 . 75 . . 724 ARG HG2 . 21076 1
16 . 1 1 3 3 ARG HG3 H 1 1.657 0.003 . 2 . 76 . . 724 ARG HG3 . 21076 1
17 . 1 1 4 4 LYS H H 1 8.287 0.001 . 1 . 62 . . 725 LYS H . 21076 1
18 . 1 1 4 4 LYS HA H 1 4.204 0.002 . 1 . 40 . . 725 LYS HA . 21076 1
19 . 1 1 4 4 LYS HB2 H 1 1.837 0.005 . 1 . 63 . . 725 LYS HB2 . 21076 1
20 . 1 1 4 4 LYS HB3 H 1 1.837 0.005 . 1 . 64 . . 725 LYS HB3 . 21076 1
21 . 1 1 4 4 LYS HD2 H 1 1.421 0.005 . 2 . 155 . . 725 LYS HD2 . 21076 1
22 . 1 1 4 4 LYS HD3 H 1 1.568 0.002 . 2 . 157 . . 725 LYS HD3 . 21076 1
23 . 1 1 4 4 LYS HE2 H 1 2.684 0.004 . 2 . 59 . . 725 LYS HE2 . 21076 1
24 . 1 1 4 4 LYS HE3 H 1 3.565 0.002 . 2 . 61 . . 725 LYS HE3 . 21076 1
25 . 1 1 4 4 LYS HG2 H 1 1.521 0.003 . 2 . 149 . . 725 LYS HG2 . 21076 1
26 . 1 1 4 4 LYS HG3 H 1 1.233 0.003 . 2 . 156 . . 725 LYS HG3 . 21076 1
27 . 1 1 4 4 LYS HZ1 H 1 8.123 0.001 . 1 . 60 . . 725 LYS HZ1 . 21076 1
28 . 1 1 4 4 LYS HZ2 H 1 8.123 0.001 . 1 . 60 . . 725 LYS HZ2 . 21076 1
29 . 1 1 4 4 LYS HZ3 H 1 8.123 0.001 . 1 . 60 . . 725 LYS HZ3 . 21076 1
30 . 1 1 5 5 GLU H H 1 8.617 0.003 . 1 . 39 . . 726 GLU H . 21076 1
31 . 1 1 5 5 GLU HA H 1 4.001 0.003 . 1 . 38 . . 726 GLU HA . 21076 1
32 . 1 1 5 5 GLU HB2 H 1 1.935 0.004 . 1 . 68 . . 726 GLU HB2 . 21076 1
33 . 1 1 5 5 GLU HB3 H 1 1.935 0.004 . 1 . 67 . . 726 GLU HB3 . 21076 1
34 . 1 1 5 5 GLU HG2 H 1 2.218 0.002 . 2 . 65 . . 726 GLU HG2 . 21076 1
35 . 1 1 5 5 GLU HG3 H 1 2.097 0.003 . 2 . 66 . . 726 GLU HG3 . 21076 1
36 . 1 1 6 6 PHE H H 1 7.683 0.001 . 1 . 45 . . 727 PHE H . 21076 1
37 . 1 1 6 6 PHE HA H 1 4.452 0.002 . 1 . 46 . . 727 PHE HA . 21076 1
38 . 1 1 6 6 PHE HB2 H 1 3.062 0.003 . 2 . 57 . . 727 PHE HB2 . 21076 1
39 . 1 1 6 6 PHE HB3 H 1 3.181 0.001 . 2 . 58 . . 727 PHE HB3 . 21076 1
40 . 1 1 6 6 PHE HD1 H 1 7.212 0.001 . 1 . 88 . . 727 PHE HD1 . 21076 1
41 . 1 1 6 6 PHE HD2 H 1 7.212 0.001 . 1 . 88 . . 727 PHE HD2 . 21076 1
42 . 1 1 6 6 PHE HE1 H 1 7.320 0.002 . 1 . 89 . . 727 PHE HE1 . 21076 1
43 . 1 1 6 6 PHE HE2 H 1 7.320 0.002 . 1 . 89 . . 727 PHE HE2 . 21076 1
44 . 1 1 7 7 ALA H H 1 8.255 0.003 . 1 . 48 . . 728 ALA H . 21076 1
45 . 1 1 7 7 ALA HA H 1 4.118 0.005 . 1 . 47 . . 728 ALA HA . 21076 1
46 . 1 1 7 7 ALA HB1 H 1 1.441 0.002 . 1 . 49 . . 728 ALA HB1 . 21076 1
47 . 1 1 7 7 ALA HB2 H 1 1.441 0.002 . 1 . 49 . . 728 ALA HB2 . 21076 1
48 . 1 1 7 7 ALA HB3 H 1 1.441 0.002 . 1 . 49 . . 728 ALA HB3 . 21076 1
49 . 1 1 8 8 ASP H H 1 8.610 0.002 . 1 . 23 . . 729 ASP H . 21076 1
50 . 1 1 8 8 ASP HA H 1 4.674 0.003 . 1 . 22 . . 729 ASP HA . 21076 1
51 . 1 1 8 8 ASP HB2 H 1 2.799 0.001 . 2 . 55 . . 729 ASP HB2 . 21076 1
52 . 1 1 8 8 ASP HB3 H 1 2.661 0.003 . 2 . 56 . . 729 ASP HB3 . 21076 1
53 . 1 1 9 9 PHE H H 1 7.928 0.002 . 1 . 42 . . 730 PHE H . 21076 1
54 . 1 1 9 9 PHE HA H 1 4.505 0.001 . 1 . 41 . . 730 PHE HA . 21076 1
55 . 1 1 9 9 PHE HB2 H 1 3.193 0.003 . 1 . 53 . . 730 PHE HB2 . 21076 1
56 . 1 1 9 9 PHE HB3 H 1 3.193 0.003 . 1 . 54 . . 730 PHE HB3 . 21076 1
57 . 1 1 9 9 PHE HD1 H 1 7.251 0.002 . 1 . 87 . . 730 PHE HD1 . 21076 1
58 . 1 1 9 9 PHE HD2 H 1 7.251 0.002 . 1 . 87 . . 730 PHE HD2 . 21076 1
59 . 1 1 9 9 PHE HE1 H 1 7.321 0.002 . 1 . 147 . . 730 PHE HE1 . 21076 1
60 . 1 1 9 9 PHE HE2 H 1 7.321 0.002 . 1 . 147 . . 730 PHE HE2 . 21076 1
61 . 1 1 10 10 GLU H H 1 8.263 0.003 . 1 . 4 . . 731 GLU H . 21076 1
62 . 1 1 10 10 GLU HA H 1 4.004 0.004 . 1 . 3 . . 731 GLU HA . 21076 1
63 . 1 1 10 10 GLU HB2 H 1 1.989 0.001 . 1 . 12 . . 731 GLU HB2 . 21076 1
64 . 1 1 10 10 GLU HB3 H 1 1.989 0.001 . 1 . 9 . . 731 GLU HB3 . 21076 1
65 . 1 1 10 10 GLU HG2 H 1 2.172 0.002 . 1 . 11 . . 731 GLU HG2 . 21076 1
66 . 1 1 10 10 GLU HG3 H 1 2.172 0.002 . 1 . 10 . . 731 GLU HG3 . 21076 1
67 . 1 1 11 11 GLU H H 1 8.212 0.002 . 1 . 2 . . 732 GLU H . 21076 1
68 . 1 1 11 11 GLU HA H 1 4.106 0.001 . 1 . 1 . . 732 GLU HA . 21076 1
69 . 1 1 11 11 GLU HB2 H 1 2.075 0.002 . 1 . 6 . . 732 GLU HB2 . 21076 1
70 . 1 1 11 11 GLU HB3 H 1 2.075 0.002 . 1 . 5 . . 732 GLU HB3 . 21076 1
71 . 1 1 11 11 GLU HG2 H 1 2.335 0.002 . 2 . 7 . . 732 GLU HG2 . 21076 1
72 . 1 1 11 11 GLU HG3 H 1 2.278 0.004 . 2 . 8 . . 732 GLU HG3 . 21076 1
73 . 1 1 12 12 GLU H H 1 8.113 0.002 . 1 . 14 . . 733 GLU H . 21076 1
74 . 1 1 12 12 GLU HA H 1 4.036 0.002 . 1 . 77 . . 733 GLU HA . 21076 1
75 . 1 1 12 12 GLU HB2 H 1 2.045 0.002 . 1 . 15 . . 733 GLU HB2 . 21076 1
76 . 1 1 12 12 GLU HB3 H 1 2.045 0.002 . 1 . 13 . . 733 GLU HB3 . 21076 1
77 . 1 1 12 12 GLU HG2 H 1 2.259 0.003 . 2 . 16 . . 733 GLU HG2 . 21076 1
78 . 1 1 12 12 GLU HG3 H 1 2.307 0.001 . 2 . 17 . . 733 GLU HG3 . 21076 1
79 . 1 1 13 13 ARG H H 1 8.065 0.002 . 1 . 79 . . 734 ARG H . 21076 1
80 . 1 1 13 13 ARG HA H 1 4.009 0.005 . 1 . 78 . . 734 ARG HA . 21076 1
81 . 1 1 13 13 ARG HB2 H 1 1.739 0.002 . 2 . 82 . . 734 ARG HB2 . 21076 1
82 . 1 1 13 13 ARG HB3 H 1 1.688 0.001 . 2 . 83 . . 734 ARG HB3 . 21076 1
83 . 1 1 13 13 ARG HD2 H 1 3.057 0.001 . 1 . 80 . . 734 ARG HD2 . 21076 1
84 . 1 1 13 13 ARG HD3 H 1 3.057 0.001 . 1 . 81 . . 734 ARG HD3 . 21076 1
85 . 1 1 13 13 ARG HG2 H 1 1.540 0.003 . 2 . 84 . . 734 ARG HG2 . 21076 1
86 . 1 1 13 13 ARG HG3 H 1 1.457 0.002 . 2 . 85 . . 734 ARG HG3 . 21076 1
87 . 1 1 14 14 ALA H H 1 7.931 0.002 . 1 . 44 . . 735 ALA H . 21076 1
88 . 1 1 14 14 ALA HA H 1 4.162 0.003 . 1 . 43 . . 735 ALA HA . 21076 1
89 . 1 1 14 14 ALA HB1 H 1 1.453 0.002 . 1 . 86 . . 735 ALA HB1 . 21076 1
90 . 1 1 14 14 ALA HB2 H 1 1.453 0.002 . 1 . 86 . . 735 ALA HB2 . 21076 1
91 . 1 1 14 14 ALA HB3 H 1 1.453 0.002 . 1 . 86 . . 735 ALA HB3 . 21076 1
92 . 1 1 15 15 ARG H H 1 7.863 0.002 . 1 . 27 . . 736 ARG H . 21076 1
93 . 1 1 15 15 ARG HA H 1 4.036 0.004 . 1 . 26 . . 736 ARG HA . 21076 1
94 . 1 1 15 15 ARG HB2 H 1 1.806 0.002 . 1 . 28 . . 736 ARG HB2 . 21076 1
95 . 1 1 15 15 ARG HB3 H 1 1.806 0.002 . 1 . 93 . . 736 ARG HB3 . 21076 1
96 . 1 1 15 15 ARG HD2 H 1 3.148 0.001 . 1 . 91 . . 736 ARG HD2 . 21076 1
97 . 1 1 15 15 ARG HD3 H 1 3.148 0.001 . 1 . 92 . . 736 ARG HD3 . 21076 1
98 . 1 1 15 15 ARG HG2 H 1 1.687 0.001 . 2 . 150 . . 736 ARG HG2 . 21076 1
99 . 1 1 15 15 ARG HG3 H 1 1.577 0.003 . 2 . 151 . . 736 ARG HG3 . 21076 1
100 . 1 1 16 16 ALA H H 1 7.864 0.002 . 1 . 25 . . 737 ALA H . 21076 1
101 . 1 1 16 16 ALA HA H 1 4.168 0.002 . 1 . 24 . . 737 ALA HA . 21076 1
102 . 1 1 16 16 ALA HB1 H 1 1.334 0.002 . 1 . 52 . . 737 ALA HB1 . 21076 1
103 . 1 1 16 16 ALA HB2 H 1 1.334 0.002 . 1 . 52 . . 737 ALA HB2 . 21076 1
104 . 1 1 16 16 ALA HB3 H 1 1.334 0.002 . 1 . 52 . . 737 ALA HB3 . 21076 1
105 . 1 1 17 17 LYS H H 1 7.860 0.003 . 1 . 30 . . 738 LYS H . 21076 1
106 . 1 1 17 17 LYS HA H 1 4.119 0.001 . 1 . 29 . . 738 LYS HA . 21076 1
107 . 1 1 17 17 LYS HB2 H 1 1.619 0.004 . 1 . 31 . . 738 LYS HB2 . 21076 1
108 . 1 1 17 17 LYS HB3 H 1 1.619 0.004 . 1 . 94 . . 738 LYS HB3 . 21076 1
109 . 1 1 17 17 LYS HD2 H 1 1.525 0.01 . 1 . 153 . . 738 LYS HD2 . 21076 1
110 . 1 1 17 17 LYS HD3 H 1 1.525 0.01 . 1 . 152 . . 738 LYS HD3 . 21076 1
111 . 1 1 17 17 LYS HE2 H 1 2.841 0.01 . 1 . 154 . . 738 LYS HE2 . 21076 1
112 . 1 1 17 17 LYS HE3 H 1 2.841 0.01 . 1 . 51 . . 738 LYS HE3 . 21076 1
113 . 1 1 17 17 LYS HG2 H 1 1.142 0.002 . 2 . 50 . . 738 LYS HG2 . 21076 1
114 . 1 1 17 17 LYS HG3 H 1 1.218 0.002 . 2 . 97 . . 738 LYS HG3 . 21076 1
115 . 1 1 18 18 TRP H H 1 7.827 0.003 . 1 . 19 . . 739 TRP H . 21076 1
116 . 1 1 18 18 TRP HA H 1 4.680 0.003 . 1 . 18 . . 739 TRP HA . 21076 1
117 . 1 1 18 18 TRP HB2 H 1 3.356 0.003 . 2 . 20 . . 739 TRP HB2 . 21076 1
118 . 1 1 18 18 TRP HB3 H 1 3.234 0.002 . 2 . 21 . . 739 TRP HB3 . 21076 1
119 . 1 1 18 18 TRP HD1 H 1 7.249 0.001 . 1 . 32 . . 739 TRP HD1 . 21076 1
120 . 1 1 18 18 TRP HE3 H 1 7.670 0.002 . 1 . 37 . . 739 TRP HE3 . 21076 1
121 . 1 1 18 18 TRP HH2 H 1 7.233 0.01 . 1 . 36 . . 739 TRP HH2 . 21076 1
122 . 1 1 18 18 TRP HZ2 H 1 7.480 0.003 . 1 . 34 . . 739 TRP HZ2 . 21076 1
123 . 1 1 18 18 TRP HZ3 H 1 7.124 0.01 . 1 . 35 . . 739 TRP HZ3 . 21076 1
stop_
save_