###################################
# 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 17581
_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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/2yen/ebi/CnIIIC_6.CSonly.csh'
_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 NOESY 1 $sample_1 solution 17581 1
2 DQF-COSY 1 $sample_1 solution 17581 1
3 e-COSY 1 $sample_1 solution 17581 1
4 TOCSY 1 $sample_1 solution 17581 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 2 2 GLY H H 1 8.424 . . 1 . 6 . . 2 GLY H . 17581 1
2 . 1 1 2 2 GLY HA2 H 1 3.756 . . 1 . 7 . . 2 GLY HA2 . 17581 1
3 . 1 1 2 2 GLY HA3 H 1 3.756 . . 1 . 8 . . 2 GLY HA3 . 17581 1
4 . 1 1 3 3 CYS CB C 13 35.118 . . 1 . 9 . . 3 CYS CB . 17581 1
5 . 1 1 3 3 CYS H H 1 8.260 . . 1 . 10 . . 3 CYS H . 17581 1
6 . 1 1 3 3 CYS HA H 1 4.827 . . 1 . 11 . . 3 CYS HA . 17581 1
7 . 1 1 3 3 CYS HB2 H 1 2.813 . . 2 . 12 . . 3 CYS HB2 . 17581 1
8 . 1 1 3 3 CYS HB3 H 1 2.536 . . 2 . 13 . . 3 CYS HB3 . 17581 1
9 . 1 1 4 4 CYS H H 1 8.134 . . 1 . 14 . . 4 CYS H . 17581 1
10 . 1 1 4 4 CYS HA H 1 4.087 . . 1 . 15 . . 4 CYS HA . 17581 1
11 . 1 1 4 4 CYS HB2 H 1 3.420 . . 2 . 16 . . 4 CYS HB2 . 17581 1
12 . 1 1 4 4 CYS HB3 H 1 2.896 . . 2 . 17 . . 4 CYS HB3 . 17581 1
13 . 1 1 5 5 ASN H H 1 7.678 . . 1 . 18 . . 5 ASN H . 17581 1
14 . 1 1 5 5 ASN HA H 1 4.663 . . 1 . 19 . . 5 ASN HA . 17581 1
15 . 1 1 5 5 ASN HB2 H 1 2.519 . . 2 . 20 . . 5 ASN HB2 . 17581 1
16 . 1 1 5 5 ASN HB3 H 1 2.431 . . 2 . 21 . . 5 ASN HB3 . 17581 1
17 . 1 1 5 5 ASN HD21 H 1 7.369 . . 1 . 22 . . 5 ASN HD21 . 17581 1
18 . 1 1 5 5 ASN HD22 H 1 6.713 . . 1 . 23 . . 5 ASN HD22 . 17581 1
19 . 1 1 6 6 GLY H H 1 8.136 . . 1 . 24 . . 6 GLY H . 17581 1
20 . 1 1 6 6 GLY HA2 H 1 4.050 . . 2 . 25 . . 6 GLY HA2 . 17581 1
21 . 1 1 6 6 GLY HA3 H 1 3.716 . . 2 . 26 . . 6 GLY HA3 . 17581 1
22 . 1 1 7 7 PRO CD C 13 46.848 . . 1 . 27 . . 7 PRO CD . 17581 1
23 . 1 1 7 7 PRO HA H 1 4.142 . . 1 . 28 . . 7 PRO HA . 17581 1
24 . 1 1 7 7 PRO HB2 H 1 2.103 . . 2 . 29 . . 7 PRO HB2 . 17581 1
25 . 1 1 7 7 PRO HB3 H 1 1.712 . . 2 . 30 . . 7 PRO HB3 . 17581 1
26 . 1 1 7 7 PRO HD2 H 1 3.472 . . 2 . 31 . . 7 PRO HD2 . 17581 1
27 . 1 1 7 7 PRO HD3 H 1 3.332 . . 2 . 32 . . 7 PRO HD3 . 17581 1
28 . 1 1 7 7 PRO HG2 H 1 1.806 . . 2 . 33 . . 7 PRO HG2 . 17581 1
29 . 1 1 7 7 PRO HG3 H 1 1.733 . . 2 . 34 . . 7 PRO HG3 . 17581 1
30 . 1 1 8 8 LYS CG C 13 22.205 . . 1 . 35 . . 8 LYS CG . 17581 1
31 . 1 1 8 8 LYS H H 1 8.504 . . 1 . 36 . . 8 LYS H . 17581 1
32 . 1 1 8 8 LYS HA H 1 4.349 . . 1 . 37 . . 8 LYS HA . 17581 1
33 . 1 1 8 8 LYS HB2 H 1 1.809 . . 2 . 38 . . 8 LYS HB2 . 17581 1
34 . 1 1 8 8 LYS HB3 H 1 1.496 . . 2 . 39 . . 8 LYS HB3 . 17581 1
35 . 1 1 8 8 LYS HD2 H 1 1.390 . . 1 . 40 . . 8 LYS HD2 . 17581 1
36 . 1 1 8 8 LYS HD3 H 1 1.390 . . 1 . 41 . . 8 LYS HD3 . 17581 1
37 . 1 1 8 8 LYS HE2 H 1 2.700 . . 1 . 42 . . 8 LYS HE2 . 17581 1
38 . 1 1 8 8 LYS HE3 H 1 2.700 . . 1 . 43 . . 8 LYS HE3 . 17581 1
39 . 1 1 8 8 LYS HG2 H 1 1.162 . . 2 . 44 . . 8 LYS HG2 . 17581 1
40 . 1 1 8 8 LYS HG3 H 1 1.085 . . 2 . 45 . . 8 LYS HG3 . 17581 1
41 . 1 1 9 9 GLY H H 1 7.702 . . 1 . 46 . . 9 GLY H . 17581 1
42 . 1 1 9 9 GLY HA2 H 1 3.834 . . 2 . 47 . . 9 GLY HA2 . 17581 1
43 . 1 1 9 9 GLY HA3 H 1 3.534 . . 2 . 48 . . 9 GLY HA3 . 17581 1
44 . 1 1 10 10 CYS H H 1 8.318 . . 1 . 49 . . 10 CYS H . 17581 1
45 . 1 1 10 10 CYS HA H 1 4.651 . . 1 . 50 . . 10 CYS HA . 17581 1
46 . 1 1 10 10 CYS HB2 H 1 2.472 . . 2 . 51 . . 10 CYS HB2 . 17581 1
47 . 1 1 10 10 CYS HB3 H 1 3.110 . . 2 . 52 . . 10 CYS HB3 . 17581 1
48 . 1 1 11 11 SER H H 1 7.628 . . 1 . 53 . . 11 SER H . 17581 1
49 . 1 1 11 11 SER HA H 1 4.050 . . 1 . 54 . . 11 SER HA . 17581 1
50 . 1 1 11 11 SER HB2 H 1 3.699 . . 1 . 55 . . 11 SER HB2 . 17581 1
51 . 1 1 11 11 SER HB3 H 1 3.699 . . 1 . 56 . . 11 SER HB3 . 17581 1
52 . 1 1 12 12 SER H H 1 8.079 . . 1 . 57 . . 12 SER H . 17581 1
53 . 1 1 12 12 SER HA H 1 4.356 . . 1 . 58 . . 12 SER HA . 17581 1
54 . 1 1 12 12 SER HB2 H 1 4.083 . . 2 . 59 . . 12 SER HB2 . 17581 1
55 . 1 1 12 12 SER HB3 H 1 3.778 . . 2 . 60 . . 12 SER HB3 . 17581 1
56 . 1 1 13 13 LYS CA C 13 56.713 . . 1 . 61 . . 13 LYS CA . 17581 1
57 . 1 1 13 13 LYS H H 1 8.794 . . 1 . 62 . . 13 LYS H . 17581 1
58 . 1 1 13 13 LYS HA H 1 3.578 . . 1 . 63 . . 13 LYS HA . 17581 1
59 . 1 1 13 13 LYS HB2 H 1 1.623 . . 1 . 64 . . 13 LYS HB2 . 17581 1
60 . 1 1 13 13 LYS HB3 H 1 1.623 . . 1 . 65 . . 13 LYS HB3 . 17581 1
61 . 1 1 13 13 LYS HD2 H 1 1.400 . . 2 . 66 . . 13 LYS HD2 . 17581 1
62 . 1 1 13 13 LYS HD3 H 1 1.490 . . 2 . 67 . . 13 LYS HD3 . 17581 1
63 . 1 1 13 13 LYS HE2 H 1 2.770 . . 1 . 68 . . 13 LYS HE2 . 17581 1
64 . 1 1 13 13 LYS HE3 H 1 2.770 . . 1 . 69 . . 13 LYS HE3 . 17581 1
65 . 1 1 13 13 LYS HG2 H 1 1.172 . . 1 . 70 . . 13 LYS HG2 . 17581 1
66 . 1 1 13 13 LYS HG3 H 1 1.172 . . 1 . 71 . . 13 LYS HG3 . 17581 1
67 . 1 1 14 14 TRP CB C 13 26.255 . . 1 . 72 . . 14 TRP CB . 17581 1
68 . 1 1 14 14 TRP H H 1 8.587 . . 1 . 73 . . 14 TRP H . 17581 1
69 . 1 1 14 14 TRP HA H 1 4.020 . . 1 . 74 . . 14 TRP HA . 17581 1
70 . 1 1 14 14 TRP HB2 H 1 3.154 . . 2 . 75 . . 14 TRP HB2 . 17581 1
71 . 1 1 14 14 TRP HB3 H 1 2.933 . . 2 . 76 . . 14 TRP HB3 . 17581 1
72 . 1 1 14 14 TRP HD1 H 1 6.914 . . 1 . 77 . . 14 TRP HD1 . 17581 1
73 . 1 1 14 14 TRP HE1 H 1 9.853 . . 1 . 78 . . 14 TRP HE1 . 17581 1
74 . 1 1 14 14 TRP HE3 H 1 7.084 . . 1 . 79 . . 14 TRP HE3 . 17581 1
75 . 1 1 14 14 TRP HH2 H 1 6.790 . . 1 . 80 . . 14 TRP HH2 . 17581 1
76 . 1 1 14 14 TRP HZ3 H 1 6.864 . . 1 . 81 . . 14 TRP HZ3 . 17581 1
77 . 1 1 15 15 CYS CB C 13 33.477 . . 1 . 82 . . 15 CYS CB . 17581 1
78 . 1 1 15 15 CYS H H 1 7.819 . . 1 . 83 . . 15 CYS H . 17581 1
79 . 1 1 15 15 CYS HA H 1 4.253 . . 1 . 84 . . 15 CYS HA . 17581 1
80 . 1 1 15 15 CYS HB2 H 1 3.220 . . 2 . 85 . . 15 CYS HB2 . 17581 1
81 . 1 1 15 15 CYS HB3 H 1 2.774 . . 2 . 86 . . 15 CYS HB3 . 17581 1
82 . 1 1 16 16 ARG CD C 13 40.632 . . 1 . 87 . . 16 ARG CD . 17581 1
83 . 1 1 16 16 ARG H H 1 8.040 . . 1 . 88 . . 16 ARG H . 17581 1
84 . 1 1 16 16 ARG HA H 1 3.522 . . 1 . 89 . . 16 ARG HA . 17581 1
85 . 1 1 16 16 ARG HB2 H 1 1.632 . . 2 . 90 . . 16 ARG HB2 . 17581 1
86 . 1 1 16 16 ARG HB3 H 1 1.589 . . 2 . 91 . . 16 ARG HB3 . 17581 1
87 . 1 1 16 16 ARG HD2 H 1 3.002 . . 2 . 92 . . 16 ARG HD2 . 17581 1
88 . 1 1 16 16 ARG HD3 H 1 2.907 . . 2 . 93 . . 16 ARG HD3 . 17581 1
89 . 1 1 16 16 ARG HE H 1 6.852 . . 1 . 94 . . 16 ARG HE . 17581 1
90 . 1 1 16 16 ARG HG2 H 1 1.590 . . 2 . 95 . . 16 ARG HG2 . 17581 1
91 . 1 1 16 16 ARG HG3 H 1 1.320 . . 2 . 96 . . 16 ARG HG3 . 17581 1
92 . 1 1 17 17 ASP CB C 13 37.408 . . 1 . 97 . . 17 ASP CB . 17581 1
93 . 1 1 17 17 ASP H H 1 7.929 . . 1 . 98 . . 17 ASP H . 17581 1
94 . 1 1 17 17 ASP HA H 1 4.042 . . 1 . 99 . . 17 ASP HA . 17581 1
95 . 1 1 17 17 ASP HB2 H 1 2.007 . . 2 . 100 . . 17 ASP HB2 . 17581 1
96 . 1 1 17 17 ASP HB3 H 1 1.601 . . 2 . 101 . . 17 ASP HB3 . 17581 1
97 . 1 1 18 18 HIS CB C 13 26.365 . . 1 . 102 . . 18 HIS CB . 17581 1
98 . 1 1 18 18 HIS H H 1 7.442 . . 1 . 103 . . 18 HIS H . 17581 1
99 . 1 1 18 18 HIS HA H 1 4.196 . . 1 . 104 . . 18 HIS HA . 17581 1
100 . 1 1 18 18 HIS HB2 H 1 2.299 . . 2 . 105 . . 18 HIS HB2 . 17581 1
101 . 1 1 18 18 HIS HB3 H 1 1.087 . . 2 . 106 . . 18 HIS HB3 . 17581 1
102 . 1 1 18 18 HIS HD2 H 1 5.988 . . 1 . 107 . . 18 HIS HD2 . 17581 1
103 . 1 1 18 18 HIS HE1 H 1 8.103 . . 1 . 108 . . 18 HIS HE1 . 17581 1
104 . 1 1 19 19 ALA CB C 13 17.574 . . 1 . 109 . . 19 ALA CB . 17581 1
105 . 1 1 19 19 ALA H H 1 8.272 . . 1 . 110 . . 19 ALA H . 17581 1
106 . 1 1 19 19 ALA HA H 1 4.494 . . 1 . 111 . . 19 ALA HA . 17581 1
107 . 1 1 19 19 ALA HB1 H 1 1.402 . . 1 . 112 . . 19 ALA HB1 . 17581 1
108 . 1 1 19 19 ALA HB2 H 1 1.402 . . 1 . 112 . . 19 ALA HB2 . 17581 1
109 . 1 1 19 19 ALA HB3 H 1 1.402 . . 1 . 112 . . 19 ALA HB3 . 17581 1
110 . 1 1 20 20 ARG H H 1 9.089 . . 1 . 113 . . 20 ARG H . 17581 1
111 . 1 1 20 20 ARG HA H 1 3.754 . . 1 . 114 . . 20 ARG HA . 17581 1
112 . 1 1 20 20 ARG HB2 H 1 1.632 . . 1 . 115 . . 20 ARG HB2 . 17581 1
113 . 1 1 20 20 ARG HB3 H 1 1.632 . . 1 . 116 . . 20 ARG HB3 . 17581 1
114 . 1 1 20 20 ARG HG2 H 1 1.482 . . 2 . 117 . . 20 ARG HG2 . 17581 1
115 . 1 1 20 20 ARG HG3 H 1 1.406 . . 2 . 118 . . 20 ARG HG3 . 17581 1
116 . 1 1 21 21 CYS H H 1 8.146 . . 1 . 119 . . 21 CYS H . 17581 1
117 . 1 1 21 21 CYS HA H 1 4.275 . . 1 . 120 . . 21 CYS HA . 17581 1
118 . 1 1 21 21 CYS HB2 H 1 3.519 . . 2 . 121 . . 21 CYS HB2 . 17581 1
119 . 1 1 21 21 CYS HB3 H 1 2.803 . . 2 . 122 . . 21 CYS HB3 . 17581 1
120 . 1 1 22 22 CYS CB C 13 35.546 . . 1 . 123 . . 22 CYS CB . 17581 1
121 . 1 1 22 22 CYS H H 1 7.471 . . 1 . 124 . . 22 CYS H . 17581 1
122 . 1 1 22 22 CYS HA H 1 4.692 . . 1 . 125 . . 22 CYS HA . 17581 1
123 . 1 1 22 22 CYS HB2 H 1 3.067 . . 2 . 126 . . 22 CYS HB2 . 17581 1
124 . 1 1 22 22 CYS HB3 H 1 2.761 . . 2 . 127 . . 22 CYS HB3 . 17581 1
125 . 1 1 23 23 PCA HA H 1 4.047 . . 1 . 1 . . 23 PCA HA . 17581 1
126 . 1 1 23 23 PCA HB3 H 1 1.836 . . 1 . 2 . . 23 PCA HB3 . 17581 1
127 . 1 1 23 23 PCA HG3 H 1 1.938 . . 1 . 4 . . 23 PCA HG3 . 17581 1
stop_
save_