###################################
# 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 51571
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name L3I_chemshifts
_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 '3D HNCO' . . . 51571 1
2 '3D HN(CA)CO' . . . 51571 1
3 '3D HN(CO)CA' . . . 51571 1
4 '3D HNCA' . . . 51571 1
5 '3D HN(CO)CACB' . . . 51571 1
6 '2D CACO' . . . 51571 1
7 '2D CON' . . . 51571 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 $software_1 . . 51571 1
2 $software_2 . . 51571 1
3 $software_3 . . 51571 1
4 $software_4 . . 51571 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 4 4 GLY H H 1 8.684 0.000 . 1 . . . . . 52 GLY H . 51571 1
2 . 1 . 1 4 4 GLY C C 13 174.105 0.000 . 1 . . . . . 52 GLY C . 51571 1
3 . 1 . 1 4 4 GLY CA C 13 45.124 0.000 . 1 . . . . . 52 GLY CA . 51571 1
4 . 1 . 1 5 5 ALA H H 1 8.342 0.000 . 1 . . . . . 53 ALA H . 51571 1
5 . 1 . 1 5 5 ALA C C 13 178.456 0.010 . 1 . . . . . 53 ALA C . 51571 1
6 . 1 . 1 5 5 ALA CA C 13 53.105 0.000 . 1 . . . . . 53 ALA CA . 51571 1
7 . 1 . 1 5 5 ALA N N 15 123.944 0.003 . 1 . . . . . 53 ALA N . 51571 1
8 . 1 . 1 6 6 SER H H 1 8.504 0.000 . 1 . . . . . 54 SER H . 51571 1
9 . 1 . 1 6 6 SER C C 13 175.205 0.001 . 1 . . . . . 54 SER C . 51571 1
10 . 1 . 1 6 6 SER CA C 13 58.823 0.000 . 1 . . . . . 54 SER CA . 51571 1
11 . 1 . 1 6 6 SER N N 15 115.298 0.000 . 1 . . . . . 54 SER N . 51571 1
12 . 1 . 1 7 7 LEU H H 1 8.336 0.001 . 1 . . . . . 55 LEU H . 51571 1
13 . 1 . 1 7 7 LEU C C 13 178.153 0.003 . 1 . . . . . 55 LEU C . 51571 1
14 . 1 . 1 7 7 LEU CA C 13 56.345 0.000 . 1 . . . . . 55 LEU CA . 51571 1
15 . 1 . 1 7 7 LEU N N 15 124.367 0.003 . 1 . . . . . 55 LEU N . 51571 1
16 . 1 . 1 8 8 LEU H H 1 8.092 0.001 . 1 . . . . . 56 LEU H . 51571 1
17 . 1 . 1 8 8 LEU C C 13 178.149 0.004 . 1 . . . . . 56 LEU C . 51571 1
18 . 1 . 1 8 8 LEU CA C 13 56.358 0.000 . 1 . . . . . 56 LEU CA . 51571 1
19 . 1 . 1 8 8 LEU N N 15 121.106 0.003 . 1 . . . . . 56 LEU N . 51571 1
20 . 1 . 1 9 9 LEU H H 1 7.986 0.001 . 1 . . . . . 57 LEU H . 51571 1
21 . 1 . 1 9 9 LEU C C 13 178.556 0.004 . 1 . . . . . 57 LEU C . 51571 1
22 . 1 . 1 9 9 LEU CA C 13 56.567 0.000 . 1 . . . . . 57 LEU CA . 51571 1
23 . 1 . 1 9 9 LEU N N 15 121.706 0.004 . 1 . . . . . 57 LEU N . 51571 1
24 . 1 . 1 10 10 ILE H H 1 8.018 0.000 . 1 . . . . . 58 ILE H . 51571 1
25 . 1 . 1 10 10 ILE C C 13 177.691 0.001 . 1 . . . . . 58 ILE C . 51571 1
26 . 1 . 1 10 10 ILE CA C 13 62.952 0.000 . 1 . . . . . 58 ILE CA . 51571 1
27 . 1 . 1 10 10 ILE N N 15 121.008 0.009 . 1 . . . . . 58 ILE N . 51571 1
28 . 1 . 1 11 11 GLN H H 1 8.341 0.001 . 1 . . . . . 59 GLN H . 51571 1
29 . 1 . 1 11 11 GLN C C 13 177.733 0.004 . 1 . . . . . 59 GLN C . 51571 1
30 . 1 . 1 11 11 GLN CA C 13 57.654 0.000 . 1 . . . . . 59 GLN CA . 51571 1
31 . 1 . 1 11 11 GLN N N 15 122.074 0.002 . 1 . . . . . 59 GLN N . 51571 1
32 . 1 . 1 12 12 GLN H H 1 8.465 0.000 . 1 . . . . . 60 GLN H . 51571 1
33 . 1 . 1 12 12 GLN C C 13 177.695 0.001 . 1 . . . . . 60 GLN C . 51571 1
34 . 1 . 1 12 12 GLN CA C 13 57.604 0.000 . 1 . . . . . 60 GLN CA . 51571 1
35 . 1 . 1 12 12 GLN N N 15 120.663 0.010 . 1 . . . . . 60 GLN N . 51571 1
36 . 1 . 1 13 13 GLN H H 1 8.440 0.001 . 1 . . . . . 61 GLN H . 51571 1
37 . 1 . 1 13 13 GLN C C 13 177.556 0.002 . 1 . . . . . 61 GLN C . 51571 1
38 . 1 . 1 13 13 GLN CA C 13 57.484 0.000 . 1 . . . . . 61 GLN CA . 51571 1
39 . 1 . 1 13 13 GLN N N 15 120.554 0.001 . 1 . . . . . 61 GLN N . 51571 1
40 . 1 . 1 14 14 GLN H H 1 8.368 0.000 . 1 . . . . . 62 GLN H . 51571 1
41 . 1 . 1 14 14 GLN C C 13 177.397 0.002 . 1 . . . . . 62 GLN C . 51571 1
42 . 1 . 1 14 14 GLN CA C 13 57.383 0.000 . 1 . . . . . 62 GLN CA . 51571 1
43 . 1 . 1 14 14 GLN N N 15 120.604 0.002 . 1 . . . . . 62 GLN N . 51571 1
44 . 1 . 1 15 15 GLN H H 1 8.368 0.000 . 1 . . . . . 63 GLN H . 51571 1
45 . 1 . 1 15 15 GLN C C 13 177.347 0.002 . 1 . . . . . 63 GLN C . 51571 1
46 . 1 . 1 15 15 GLN CA C 13 57.330 0.000 . 1 . . . . . 63 GLN CA . 51571 1
47 . 1 . 1 15 15 GLN N N 15 120.542 0.002 . 1 . . . . . 63 GLN N . 51571 1
48 . 1 . 1 16 16 GLN H H 1 8.372 0.000 . 1 . . . . . 64 GLN H . 51571 1
49 . 1 . 1 16 16 GLN C C 13 177.270 0.000 . 1 . . . . . 64 GLN C . 51571 1
50 . 1 . 1 16 16 GLN CA C 13 57.251 0.000 . 1 . . . . . 64 GLN CA . 51571 1
51 . 1 . 1 16 16 GLN N N 15 120.557 0.001 . 1 . . . . . 64 GLN N . 51571 1
52 . 1 . 1 17 17 GLN H H 1 8.372 0.000 . 1 . . . . . 65 GLN H . 51571 1
53 . 1 . 1 17 17 GLN C C 13 177.266 0.004 . 1 . . . . . 65 GLN C . 51571 1
54 . 1 . 1 17 17 GLN CA C 13 57.246 0.000 . 1 . . . . . 65 GLN CA . 51571 1
55 . 1 . 1 17 17 GLN N N 15 120.593 0.004 . 1 . . . . . 65 GLN N . 51571 1
56 . 1 . 1 18 18 GLN H H 1 8.381 0.000 . 1 . . . . . 66 GLN H . 51571 1
57 . 1 . 1 18 18 GLN C C 13 177.208 0.001 . 1 . . . . . 66 GLN C . 51571 1
58 . 1 . 1 18 18 GLN CA C 13 57.158 0.000 . 1 . . . . . 66 GLN CA . 51571 1
59 . 1 . 1 18 18 GLN N N 15 120.601 0.000 . 1 . . . . . 66 GLN N . 51571 1
60 . 1 . 1 19 19 GLN H H 1 8.394 0.000 . 1 . . . . . 67 GLN H . 51571 1
61 . 1 . 1 19 19 GLN C C 13 177.115 0.003 . 1 . . . . . 67 GLN C . 51571 1
62 . 1 . 1 19 19 GLN CA C 13 57.039 0.000 . 1 . . . . . 67 GLN CA . 51571 1
63 . 1 . 1 19 19 GLN N N 15 120.627 0.000 . 1 . . . . . 67 GLN N . 51571 1
64 . 1 . 1 20 20 GLN H H 1 8.400 0.000 . 1 . . . . . 68 GLN H . 51571 1
65 . 1 . 1 20 20 GLN C C 13 177.029 0.000 . 1 . . . . . 68 GLN C . 51571 1
66 . 1 . 1 20 20 GLN CA C 13 56.932 0.000 . 1 . . . . . 68 GLN CA . 51571 1
67 . 1 . 1 20 20 GLN N N 15 120.644 0.001 . 1 . . . . . 68 GLN N . 51571 1
68 . 1 . 1 21 21 GLN H H 1 8.406 0.000 . 1 . . . . . 69 GLN H . 51571 1
69 . 1 . 1 21 21 GLN C C 13 176.918 0.002 . 1 . . . . . 69 GLN C . 51571 1
70 . 1 . 1 21 21 GLN CA C 13 56.793 0.000 . 1 . . . . . 69 GLN CA . 51571 1
71 . 1 . 1 21 21 GLN N N 15 120.685 0.001 . 1 . . . . . 69 GLN N . 51571 1
72 . 1 . 1 22 22 GLN H H 1 8.417 0.000 . 1 . . . . . 70 GLN H . 51571 1
73 . 1 . 1 22 22 GLN C C 13 176.809 0.001 . 1 . . . . . 70 GLN C . 51571 1
74 . 1 . 1 22 22 GLN CA C 13 56.664 0.000 . 1 . . . . . 70 GLN CA . 51571 1
75 . 1 . 1 22 22 GLN N N 15 120.739 0.002 . 1 . . . . . 70 GLN N . 51571 1
76 . 1 . 1 23 23 GLN H H 1 8.432 0.001 . 1 . . . . . 71 GLN H . 51571 1
77 . 1 . 1 23 23 GLN C C 13 176.655 0.003 . 1 . . . . . 71 GLN C . 51571 1
78 . 1 . 1 23 23 GLN CA C 13 56.500 0.000 . 1 . . . . . 71 GLN CA . 51571 1
79 . 1 . 1 23 23 GLN N N 15 120.787 0.001 . 1 . . . . . 71 GLN N . 51571 1
80 . 1 . 1 24 24 GLN H H 1 8.438 0.001 . 1 . . . . . 72 GLN H . 51571 1
81 . 1 . 1 24 24 GLN C C 13 176.386 0.004 . 1 . . . . . 72 GLN C . 51571 1
82 . 1 . 1 24 24 GLN CA C 13 56.250 0.000 . 1 . . . . . 72 GLN CA . 51571 1
83 . 1 . 1 24 24 GLN N N 15 120.898 0.005 . 1 . . . . . 72 GLN N . 51571 1
84 . 1 . 1 25 25 GLN H H 1 8.444 0.001 . 1 . . . . . 73 GLN H . 51571 1
85 . 1 . 1 25 25 GLN C C 13 176.100 0.007 . 1 . . . . . 73 GLN C . 51571 1
86 . 1 . 1 25 25 GLN CA C 13 56.016 0.000 . 1 . . . . . 73 GLN CA . 51571 1
87 . 1 . 1 25 25 GLN N N 15 121.071 0.001 . 1 . . . . . 73 GLN N . 51571 1
88 . 1 . 1 26 26 GLN H H 1 8.454 0.001 . 1 . . . . . 74 GLN H . 51571 1
89 . 1 . 1 26 26 GLN C C 13 175.858 0.001 . 1 . . . . . 74 GLN C . 51571 1
90 . 1 . 1 26 26 GLN CA C 13 55.811 0.000 . 1 . . . . . 74 GLN CA . 51571 1
91 . 1 . 1 26 26 GLN N N 15 121.666 0.006 . 1 . . . . . 74 GLN N . 51571 1
92 . 1 . 1 27 27 LYS H H 1 8.433 0.000 . 1 . . . . . 75 LYS H . 51571 1
93 . 1 . 1 27 27 LYS C C 13 176.010 0.001 . 1 . . . . . 75 LYS C . 51571 1
94 . 1 . 1 27 27 LYS CA C 13 56.358 0.000 . 1 . . . . . 75 LYS CA . 51571 1
95 . 1 . 1 27 27 LYS N N 15 123.630 0.005 . 1 . . . . . 75 LYS N . 51571 1
96 . 1 . 1 28 28 LYS H H 1 8.421 0.000 . 1 . . . . . 76 LYS H . 51571 1
97 . 1 . 1 28 28 LYS C C 13 175.190 0.000 . 1 . . . . . 76 LYS C . 51571 1
98 . 1 . 1 28 28 LYS CA C 13 56.066 0.000 . 1 . . . . . 76 LYS CA . 51571 1
99 . 1 . 1 28 28 LYS N N 15 123.820 0.001 . 1 . . . . . 76 LYS N . 51571 1
100 . 1 . 1 29 29 TYR H H 1 7.883 0.000 . 1 . . . . . 77 TYR H . 51571 1
101 . 1 . 1 29 29 TYR C C 13 180.465 0.000 . 1 . . . . . 77 TYR C . 51571 1
102 . 1 . 1 29 29 TYR CA C 13 59.150 0.000 . 1 . . . . . 77 TYR CA . 51571 1
stop_
save_