###################################
# 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 50400
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'peptide in TFE'
_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' . . . 50400 1
2 '2D 1H-13C HMQC' . . . 50400 1
3 '2D 1H-15N HSQC' . . . 50400 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
3 $software_3 . . 50400 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 2 2 LYS H H 1 8.141 0.000 . 1 . . . . . 38 LYS H . 50400 1
2 . 1 . 1 2 2 LYS HA H 1 4.364 0.001 . 1 . . . . . 38 LYS HA . 50400 1
3 . 1 . 1 2 2 LYS HB2 H 1 1.862 0.001 . 2 . . . . . 38 LYS HB2 . 50400 1
4 . 1 . 1 2 2 LYS HB3 H 1 1.774 0.008 . 2 . . . . . 38 LYS HB3 . 50400 1
5 . 1 . 1 2 2 LYS HG2 H 1 1.501 0.002 . 2 . . . . . 38 LYS HG2 . 50400 1
6 . 1 . 1 2 2 LYS HG3 H 1 1.502 0.000 . 2 . . . . . 38 LYS HG3 . 50400 1
7 . 1 . 1 2 2 LYS HD2 H 1 1.742 0.000 . 1 . . . . . 38 LYS HD2 . 50400 1
8 . 1 . 1 2 2 LYS HD3 H 1 1.742 0.000 . 1 . . . . . 38 LYS HD3 . 50400 1
9 . 1 . 1 2 2 LYS HE2 H 1 3.040 0.000 . 1 . . . . . 38 LYS HE2 . 50400 1
10 . 1 . 1 2 2 LYS HE3 H 1 3.040 0.000 . 1 . . . . . 38 LYS HE3 . 50400 1
11 . 1 . 1 2 2 LYS CA C 13 57.385 0.000 . 1 . . . . . 38 LYS CA . 50400 1
12 . 1 . 1 2 2 LYS CB C 13 34.303 0.000 . 1 . . . . . 38 LYS CB . 50400 1
13 . 1 . 1 2 2 LYS CG C 13 25.576 0.006 . 1 . . . . . 38 LYS CG . 50400 1
14 . 1 . 1 2 2 LYS CD C 13 29.988 0.008 . 1 . . . . . 38 LYS CD . 50400 1
15 . 1 . 1 2 2 LYS CE C 13 43.020 0.000 . 1 . . . . . 38 LYS CE . 50400 1
16 . 1 . 1 2 2 LYS N N 15 128.419 0.000 . 1 . . . . . 38 LYS N . 50400 1
17 . 1 . 1 3 3 LYS H H 1 8.453 0.001 . 1 . . . . . 39 LYS H . 50400 1
18 . 1 . 1 3 3 LYS HA H 1 4.364 0.000 . 1 . . . . . 39 LYS HA . 50400 1
19 . 1 . 1 3 3 LYS HB2 H 1 1.950 0.000 . 2 . . . . . 39 LYS HB2 . 50400 1
20 . 1 . 1 3 3 LYS HB3 H 1 1.851 0.001 . 2 . . . . . 39 LYS HB3 . 50400 1
21 . 1 . 1 3 3 LYS HG2 H 1 1.537 0.003 . 2 . . . . . 39 LYS HG2 . 50400 1
22 . 1 . 1 3 3 LYS HG3 H 1 1.538 0.002 . 2 . . . . . 39 LYS HG3 . 50400 1
23 . 1 . 1 3 3 LYS HD2 H 1 1.764 0.002 . 2 . . . . . 39 LYS HD2 . 50400 1
24 . 1 . 1 3 3 LYS HD3 H 1 1.761 0.004 . 2 . . . . . 39 LYS HD3 . 50400 1
25 . 1 . 1 3 3 LYS HE2 H 1 3.040 0.000 . 1 . . . . . 39 LYS HE2 . 50400 1
26 . 1 . 1 3 3 LYS HE3 H 1 3.040 0.000 . 1 . . . . . 39 LYS HE3 . 50400 1
27 . 1 . 1 3 3 LYS CA C 13 57.571 0.001 . 1 . . . . . 39 LYS CA . 50400 1
28 . 1 . 1 3 3 LYS CB C 13 33.971 0.002 . 1 . . . . . 39 LYS CB . 50400 1
29 . 1 . 1 3 3 LYS CG C 13 25.533 0.000 . 1 . . . . . 39 LYS CG . 50400 1
30 . 1 . 1 3 3 LYS CD C 13 29.773 0.005 . 1 . . . . . 39 LYS CD . 50400 1
31 . 1 . 1 3 3 LYS CE C 13 43.003 0.017 . 1 . . . . . 39 LYS CE . 50400 1
32 . 1 . 1 3 3 LYS N N 15 124.496 0.000 . 1 . . . . . 39 LYS N . 50400 1
33 . 1 . 1 4 4 ALA H H 1 8.390 0.001 . 1 . . . . . 40 ALA H . 50400 1
34 . 1 . 1 4 4 ALA HA H 1 4.266 0.001 . 1 . . . . . 40 ALA HA . 50400 1
35 . 1 . 1 4 4 ALA HB1 H 1 1.470 0.000 . 1 . . . . . 40 ALA HB1 . 50400 1
36 . 1 . 1 4 4 ALA HB2 H 1 1.470 0.000 . 1 . . . . . 40 ALA HB2 . 50400 1
37 . 1 . 1 4 4 ALA HB3 H 1 1.470 0.000 . 1 . . . . . 40 ALA HB3 . 50400 1
38 . 1 . 1 4 4 ALA CA C 13 54.902 0.012 . 1 . . . . . 40 ALA CA . 50400 1
39 . 1 . 1 4 4 ALA CB C 13 19.517 0.001 . 1 . . . . . 40 ALA CB . 50400 1
40 . 1 . 1 4 4 ALA N N 15 126.151 0.000 . 1 . . . . . 40 ALA N . 50400 1
41 . 1 . 1 5 5 ASP H H 1 8.257 0.001 . 1 . . . . . 41 ASP H . 50400 1
42 . 1 . 1 5 5 ASP HA H 1 4.542 0.001 . 1 . . . . . 41 ASP HA . 50400 1
43 . 1 . 1 5 5 ASP HB2 H 1 2.761 0.002 . 2 . . . . . 41 ASP HB2 . 50400 1
44 . 1 . 1 5 5 ASP HB3 H 1 2.759 0.003 . 2 . . . . . 41 ASP HB3 . 50400 1
45 . 1 . 1 5 5 ASP CA C 13 56.396 0.016 . 1 . . . . . 41 ASP CA . 50400 1
46 . 1 . 1 5 5 ASP CB C 13 41.324 0.003 . 1 . . . . . 41 ASP CB . 50400 1
47 . 1 . 1 5 5 ASP N N 15 120.037 0.000 . 1 . . . . . 41 ASP N . 50400 1
48 . 1 . 1 6 6 GLU H H 1 8.298 0.001 . 1 . . . . . 42 GLU H . 50400 1
49 . 1 . 1 6 6 GLU HA H 1 4.165 0.001 . 1 . . . . . 42 GLU HA . 50400 1
50 . 1 . 1 6 6 GLU HB2 H 1 2.143 0.000 . 2 . . . . . 42 GLU HB2 . 50400 1
51 . 1 . 1 6 6 GLU HB3 H 1 2.144 0.001 . 2 . . . . . 42 GLU HB3 . 50400 1
52 . 1 . 1 6 6 GLU HG2 H 1 2.382 0.000 . 2 . . . . . 42 GLU HG2 . 50400 1
53 . 1 . 1 6 6 GLU HG3 H 1 2.324 0.000 . 2 . . . . . 42 GLU HG3 . 50400 1
54 . 1 . 1 6 6 GLU CA C 13 59.432 0.026 . 1 . . . . . 42 GLU CA . 50400 1
55 . 1 . 1 6 6 GLU CB C 13 30.724 0.012 . 1 . . . . . 42 GLU CB . 50400 1
56 . 1 . 1 6 6 GLU CG C 13 37.318 0.000 . 1 . . . . . 42 GLU CG . 50400 1
57 . 1 . 1 6 6 GLU N N 15 123.279 0.000 . 1 . . . . . 42 GLU N . 50400 1
58 . 1 . 1 7 7 GLN H H 1 8.291 0.001 . 1 . . . . . 43 GLN H . 50400 1
59 . 1 . 1 7 7 GLN HA H 1 4.187 0.001 . 1 . . . . . 43 GLN HA . 50400 1
60 . 1 . 1 7 7 GLN HB2 H 1 2.185 0.001 . 1 . . . . . 43 GLN HB2 . 50400 1
61 . 1 . 1 7 7 GLN HG2 H 1 2.344 0.000 . 1 . . . . . 43 GLN HG2 . 50400 1
62 . 1 . 1 7 7 GLN CA C 13 58.963 0.004 . 1 . . . . . 43 GLN CA . 50400 1
63 . 1 . 1 7 7 GLN CB C 13 29.639 0.000 . 1 . . . . . 43 GLN CB . 50400 1
64 . 1 . 1 7 7 GLN N N 15 121.263 0.000 . 1 . . . . . 43 GLN N . 50400 1
65 . 1 . 1 8 8 GLN H H 1 8.229 0.001 . 1 . . . . . 44 GLN H . 50400 1
66 . 1 . 1 8 8 GLN HA H 1 4.221 0.002 . 1 . . . . . 44 GLN HA . 50400 1
67 . 1 . 1 8 8 GLN HB2 H 1 2.233 0.000 . 2 . . . . . 44 GLN HB2 . 50400 1
68 . 1 . 1 8 8 GLN HB3 H 1 2.188 0.001 . 2 . . . . . 44 GLN HB3 . 50400 1
69 . 1 . 1 8 8 GLN HG2 H 1 2.538 0.000 . 2 . . . . . 44 GLN HG2 . 50400 1
70 . 1 . 1 8 8 GLN HG3 H 1 2.463 0.000 . 2 . . . . . 44 GLN HG3 . 50400 1
71 . 1 . 1 8 8 GLN CA C 13 58.772 0.000 . 1 . . . . . 44 GLN CA . 50400 1
72 . 1 . 1 8 8 GLN CB C 13 29.625 0.004 . 1 . . . . . 44 GLN CB . 50400 1
73 . 1 . 1 8 8 GLN CG C 13 35.028 0.011 . 1 . . . . . 44 GLN CG . 50400 1
74 . 1 . 1 8 8 GLN N N 15 120.667 0.000 . 1 . . . . . 44 GLN N . 50400 1
75 . 1 . 1 9 9 ALA H H 1 8.111 0.001 . 1 . . . . . 45 ALA H . 50400 1
76 . 1 . 1 9 9 ALA HA H 1 4.163 0.002 . 1 . . . . . 45 ALA HA . 50400 1
77 . 1 . 1 9 9 ALA HB1 H 1 1.507 0.002 . 1 . . . . . 45 ALA HB1 . 50400 1
78 . 1 . 1 9 9 ALA HB2 H 1 1.507 0.002 . 1 . . . . . 45 ALA HB2 . 50400 1
79 . 1 . 1 9 9 ALA HB3 H 1 1.507 0.002 . 1 . . . . . 45 ALA HB3 . 50400 1
80 . 1 . 1 9 9 ALA CA C 13 55.542 0.006 . 1 . . . . . 45 ALA CA . 50400 1
81 . 1 . 1 9 9 ALA CB C 13 19.044 0.006 . 1 . . . . . 45 ALA CB . 50400 1
82 . 1 . 1 9 9 ALA N N 15 124.419 0.000 . 1 . . . . . 45 ALA N . 50400 1
83 . 1 . 1 10 10 GLN H H 1 8.129 0.000 . 1 . . . . . 46 GLN H . 50400 1
84 . 1 . 1 10 10 GLN HA H 1 4.133 0.000 . 1 . . . . . 46 GLN HA . 50400 1
85 . 1 . 1 10 10 GLN HB2 H 1 2.067 0.001 . 1 . . . . . 46 GLN HB2 . 50400 1
86 . 1 . 1 10 10 GLN HB3 H 1 2.067 0.001 . 1 . . . . . 46 GLN HB3 . 50400 1
87 . 1 . 1 10 10 GLN HG2 H 1 2.281 0.000 . 2 . . . . . 46 GLN HG2 . 50400 1
88 . 1 . 1 10 10 GLN HG3 H 1 2.338 0.000 . 2 . . . . . 46 GLN HG3 . 50400 1
89 . 1 . 1 10 10 GLN CA C 13 58.784 0.004 . 1 . . . . . 46 GLN CA . 50400 1
90 . 1 . 1 10 10 GLN CB C 13 29.390 0.002 . 1 . . . . . 46 GLN CB . 50400 1
91 . 1 . 1 10 10 GLN CG C 13 34.541 0.005 . 1 . . . . . 46 GLN CG . 50400 1
92 . 1 . 1 10 10 GLN N N 15 119.224 0.000 . 1 . . . . . 46 GLN N . 50400 1
93 . 1 . 1 11 11 PHE H H 1 8.014 0.002 . 1 . . . . . 47 PHE H . 50400 1
94 . 1 . 1 11 11 PHE HA H 1 4.553 0.000 . 1 . . . . . 47 PHE HA . 50400 1
95 . 1 . 1 11 11 PHE HB2 H 1 3.291 0.004 . 2 . . . . . 47 PHE HB2 . 50400 1
96 . 1 . 1 11 11 PHE HB3 H 1 3.168 0.009 . 2 . . . . . 47 PHE HB3 . 50400 1
97 . 1 . 1 11 11 PHE CA C 13 60.014 0.001 . 1 . . . . . 47 PHE CA . 50400 1
98 . 1 . 1 11 11 PHE CB C 13 39.838 0.011 . 1 . . . . . 47 PHE CB . 50400 1
99 . 1 . 1 11 11 PHE N N 15 121.201 0.000 . 1 . . . . . 47 PHE N . 50400 1
100 . 1 . 1 12 12 ARG H H 1 8.050 0.001 . 1 . . . . . 48 ARG H . 50400 1
101 . 1 . 1 12 12 ARG HA H 1 4.220 0.001 . 1 . . . . . 48 ARG HA . 50400 1
102 . 1 . 1 12 12 ARG HB2 H 1 1.942 0.003 . 1 . . . . . 48 ARG HB2 . 50400 1
103 . 1 . 1 12 12 ARG HB3 H 1 1.942 0.003 . 1 . . . . . 48 ARG HB3 . 50400 1
104 . 1 . 1 12 12 ARG HG2 H 1 1.702 0.002 . 2 . . . . . 48 ARG HG2 . 50400 1
105 . 1 . 1 12 12 ARG HG3 H 1 1.816 0.001 . 2 . . . . . 48 ARG HG3 . 50400 1
106 . 1 . 1 12 12 ARG HD2 H 1 3.246 0.000 . 1 . . . . . 48 ARG HD2 . 50400 1
107 . 1 . 1 12 12 ARG HD3 H 1 3.246 0.000 . 1 . . . . . 48 ARG HD3 . 50400 1
108 . 1 . 1 12 12 ARG CA C 13 58.427 0.000 . 1 . . . . . 48 ARG CA . 50400 1
109 . 1 . 1 12 12 ARG CB C 13 31.355 0.004 . 1 . . . . . 48 ARG CB . 50400 1
110 . 1 . 1 12 12 ARG CG C 13 28.349 0.011 . 1 . . . . . 48 ARG CG . 50400 1
111 . 1 . 1 12 12 ARG CD C 13 44.250 0.033 . 1 . . . . . 48 ARG CD . 50400 1
112 . 1 . 1 12 12 ARG N N 15 121.599 0.000 . 1 . . . . . 48 ARG N . 50400 1
113 . 1 . 1 13 13 GLN H H 1 8.093 0.001 . 1 . . . . . 49 GLN H . 50400 1
114 . 1 . 1 13 13 GLN HA H 1 4.269 0.000 . 1 . . . . . 49 GLN HA . 50400 1
115 . 1 . 1 13 13 GLN HB2 H 1 2.210 0.000 . 2 . . . . . 49 GLN HB2 . 50400 1
116 . 1 . 1 13 13 GLN HB3 H 1 2.117 0.002 . 2 . . . . . 49 GLN HB3 . 50400 1
117 . 1 . 1 13 13 GLN HG2 H 1 2.457 0.000 . 1 . . . . . 49 GLN HG2 . 50400 1
118 . 1 . 1 13 13 GLN HG3 H 1 2.457 0.000 . 1 . . . . . 49 GLN HG3 . 50400 1
119 . 1 . 1 13 13 GLN CA C 13 57.491 0.014 . 1 . . . . . 49 GLN CA . 50400 1
120 . 1 . 1 13 13 GLN CB C 13 30.162 0.004 . 1 . . . . . 49 GLN CB . 50400 1
121 . 1 . 1 13 13 GLN CG C 13 34.819 0.000 . 1 . . . . . 49 GLN CG . 50400 1
122 . 1 . 1 13 13 GLN N N 15 120.818 0.000 . 1 . . . . . 49 GLN N . 50400 1
123 . 1 . 1 14 14 ALA H H 1 7.976 0.002 . 1 . . . . . 50 ALA H . 50400 1
124 . 1 . 1 14 14 ALA HA H 1 4.273 0.001 . 1 . . . . . 50 ALA HA . 50400 1
125 . 1 . 1 14 14 ALA HB1 H 1 1.475 0.001 . 1 . . . . . 50 ALA HB1 . 50400 1
126 . 1 . 1 14 14 ALA HB2 H 1 1.475 0.001 . 1 . . . . . 50 ALA HB2 . 50400 1
127 . 1 . 1 14 14 ALA HB3 H 1 1.475 0.001 . 1 . . . . . 50 ALA HB3 . 50400 1
128 . 1 . 1 14 14 ALA CA C 13 53.631 0.011 . 1 . . . . . 50 ALA CA . 50400 1
129 . 1 . 1 14 14 ALA CB C 13 19.856 0.000 . 1 . . . . . 50 ALA CB . 50400 1
130 . 1 . 1 14 14 ALA N N 15 125.644 0.000 . 1 . . . . . 50 ALA N . 50400 1
stop_
save_