###################################
# 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_p53_peptide_shift
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode p53_peptide_shift
_Assigned_chem_shift_list.Entry_ID 4702
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $condition_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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
;
Chemical shifts for the other component of the complex (S100b_beta chains)
are available at BMRB entry 4099. Here only the chemical shifts corresponding
to the peptide are shown
;
_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 $sample_1 . 4702 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 . 5 2 2 2 SER H H 1 8.42 0.02 . . . . . . . . . . 4702 1
2 . 5 2 2 2 SER HA H 1 4.51 0.02 . . . . . . . . . . 4702 1
3 . 5 2 2 2 SER HB2 H 1 3.93 0.02 . . . . . . . . . . 4702 1
4 . 5 2 2 2 SER HB3 H 1 3.87 0.02 . . . . . . . . . . 4702 1
5 . 5 2 4 4 LEU H H 1 8.31 0.02 . . . . . . . . . . 4702 1
6 . 5 2 4 4 LEU HA H 1 4.35 0.02 . . . . . . . . . . 4702 1
7 . 5 2 4 4 LEU HB2 H 1 1.61 0.02 . . . . . . . . . . 4702 1
8 . 5 2 4 4 LEU HB3 H 1 1.61 0.02 . . . . . . . . . . 4702 1
9 . 5 2 4 4 LEU HG H 1 1.31 0.02 . . . . . . . . . . 4702 1
10 . 5 2 4 4 LEU HD11 H 1 0.90 0.02 . . . . . . . . . . 4702 1
11 . 5 2 4 4 LEU HD12 H 1 0.90 0.02 . . . . . . . . . . 4702 1
12 . 5 2 4 4 LEU HD13 H 1 0.90 0.02 . . . . . . . . . . 4702 1
13 . 5 2 4 4 LEU HD21 H 1 0.85 0.02 . . . . . . . . . . 4702 1
14 . 5 2 4 4 LEU HD22 H 1 0.85 0.02 . . . . . . . . . . 4702 1
15 . 5 2 4 4 LEU HD23 H 1 0.85 0.02 . . . . . . . . . . 4702 1
16 . 5 2 6 6 SER H H 1 8.11 0.02 . . . . . . . . . . 4702 1
17 . 5 2 6 6 SER HA H 1 4.43 0.02 . . . . . . . . . . 4702 1
18 . 5 2 6 6 SER HB2 H 1 3.87 0.02 . . . . . . . . . . 4702 1
19 . 5 2 6 6 SER HB3 H 1 3.82 0.02 . . . . . . . . . . 4702 1
20 . 5 2 9 9 GLY HA2 H 1 4.02 0.02 . . . . . . . . . . 4702 1
21 . 5 2 9 9 GLY HA3 H 1 3.90 0.02 . . . . . . . . . . 4702 1
22 . 5 2 10 10 GLN H H 1 8.16 0.02 . . . . . . . . . . 4702 1
23 . 5 2 10 10 GLN HA H 1 4.39 0.02 . . . . . . . . . . 4702 1
24 . 5 2 10 10 GLN HB2 H 1 2.11 0.02 . . . . . . . . . . 4702 1
25 . 5 2 10 10 GLN HB3 H 1 1.98 0.02 . . . . . . . . . . 4702 1
26 . 5 2 10 10 GLN HG2 H 1 2.34 0.02 . . . . . . . . . . 4702 1
27 . 5 2 10 10 GLN HG3 H 1 2.34 0.02 . . . . . . . . . . 4702 1
28 . 5 2 10 10 GLN HE21 H 1 6.81 0.02 . . . . . . . . . . 4702 1
29 . 5 2 10 10 GLN HE22 H 1 7.47 0.02 . . . . . . . . . . 4702 1
30 . 5 2 11 11 SER H H 1 8.33 0.02 . . . . . . . . . . 4702 1
31 . 5 2 11 11 SER HA H 1 4.3 0.02 . . . . . . . . . . 4702 1
32 . 5 2 11 11 SER HB2 H 1 3.84 0.02 . . . . . . . . . . 4702 1
33 . 5 2 11 11 SER HB3 H 1 3.80 0.02 . . . . . . . . . . 4702 1
34 . 5 2 12 12 THR H H 1 8.15 0.02 . . . . . . . . . . 4702 1
35 . 5 2 12 12 THR HA H 1 3.9 0.02 . . . . . . . . . . 4702 1
36 . 5 2 12 12 THR HB H 1 4.2 0.02 . . . . . . . . . . 4702 1
37 . 5 2 12 12 THR HG21 H 1 1.28 0.02 . . . . . . . . . . 4702 1
38 . 5 2 12 12 THR HG22 H 1 1.28 0.02 . . . . . . . . . . 4702 1
39 . 5 2 12 12 THR HG23 H 1 1.28 0.02 . . . . . . . . . . 4702 1
40 . 5 2 13 13 SER H H 1 8.23 0.02 . . . . . . . . . . 4702 1
41 . 5 2 13 13 SER HA H 1 4.42 0.02 . . . . . . . . . . 4702 1
42 . 5 2 13 13 SER HB2 H 1 3.87 0.02 . . . . . . . . . . 4702 1
43 . 5 2 13 13 SER HB3 H 1 3.81 0.02 . . . . . . . . . . 4702 1
44 . 5 2 14 14 ARG HA H 1 4.3 0.02 . . . . . . . . . . 4702 1
45 . 5 2 14 14 ARG HB2 H 1 1.77 0.02 . . . . . . . . . . 4702 1
46 . 5 2 14 14 ARG HB3 H 1 1.69 0.02 . . . . . . . . . . 4702 1
47 . 5 2 14 14 ARG HG2 H 1 1.53 0.02 . . . . . . . . . . 4702 1
48 . 5 2 14 14 ARG HG3 H 1 1.53 0.02 . . . . . . . . . . 4702 1
49 . 5 2 14 14 ARG HD2 H 1 3.14 0.02 . . . . . . . . . . 4702 1
50 . 5 2 14 14 ARG HD3 H 1 3.14 0.02 . . . . . . . . . . 4702 1
51 . 5 2 15 15 HIS H H 1 8.25 0.02 . . . . . . . . . . 4702 1
52 . 5 2 15 15 HIS HA H 1 4.29 0.02 . . . . . . . . . . 4702 1
53 . 5 2 15 15 HIS HB2 H 1 3.14 0.02 . . . . . . . . . . 4702 1
54 . 5 2 15 15 HIS HB3 H 1 2.97 0.02 . . . . . . . . . . 4702 1
55 . 5 2 16 16 LYS HB2 H 1 1.76 0.02 . . . . . . . . . . 4702 1
56 . 5 2 16 16 LYS HB3 H 1 1.64 0.02 . . . . . . . . . . 4702 1
57 . 5 2 16 16 LYS HG2 H 1 1.39 0.02 . . . . . . . . . . 4702 1
58 . 5 2 16 16 LYS HG3 H 1 1.39 0.02 . . . . . . . . . . 4702 1
59 . 5 2 16 16 LYS HD2 H 1 1.62 0.02 . . . . . . . . . . 4702 1
60 . 5 2 16 16 LYS HD3 H 1 1.62 0.02 . . . . . . . . . . 4702 1
61 . 5 2 16 16 LYS HE2 H 1 2.96 0.02 . . . . . . . . . . 4702 1
62 . 5 2 16 16 LYS HE3 H 1 2.96 0.02 . . . . . . . . . . 4702 1
63 . 5 2 18 18 LEU H H 1 7.85 0.02 . . . . . . . . . . 4702 1
64 . 5 2 18 18 LEU HA H 1 4.25 0.02 . . . . . . . . . . 4702 1
65 . 5 2 18 18 LEU HB2 H 1 1.6 0.02 . . . . . . . . . . 4702 1
66 . 5 2 18 18 LEU HB3 H 1 1.6 0.02 . . . . . . . . . . 4702 1
67 . 5 2 18 18 LEU HG H 1 1.3 0.02 . . . . . . . . . . 4702 1
68 . 5 2 18 18 LEU HD11 H 1 0.85 0.02 . . . . . . . . . . 4702 1
69 . 5 2 18 18 LEU HD12 H 1 0.85 0.02 . . . . . . . . . . 4702 1
70 . 5 2 18 18 LEU HD13 H 1 0.85 0.02 . . . . . . . . . . 4702 1
71 . 5 2 18 18 LEU HD21 H 1 0.78 0.02 . . . . . . . . . . 4702 1
72 . 5 2 18 18 LEU HD22 H 1 0.78 0.02 . . . . . . . . . . 4702 1
73 . 5 2 18 18 LEU HD23 H 1 0.78 0.02 . . . . . . . . . . 4702 1
74 . 5 2 19 19 MET H H 1 8.37 0.02 . . . . . . . . . . 4702 1
75 . 5 2 19 19 MET HA H 1 4.31 0.02 . . . . . . . . . . 4702 1
76 . 5 2 19 19 MET HB2 H 1 2.05 0.02 . . . . . . . . . . 4702 1
77 . 5 2 19 19 MET HB3 H 1 1.95 0.02 . . . . . . . . . . 4702 1
78 . 5 2 19 19 MET HG2 H 1 2.24 0.02 . . . . . . . . . . 4702 1
79 . 5 2 19 19 MET HG3 H 1 2.24 0.02 . . . . . . . . . . 4702 1
80 . 5 2 19 19 MET HE1 H 1 1.6 0.02 . . . . . . . . . . 4702 1
81 . 5 2 19 19 MET HE2 H 1 1.6 0.02 . . . . . . . . . . 4702 1
82 . 5 2 19 19 MET HE3 H 1 1.6 0.02 . . . . . . . . . . 4702 1
83 . 5 2 20 20 PHE H H 1 7.58 0.02 . . . . . . . . . . 4702 1
84 . 5 2 20 20 PHE HA H 1 4.31 0.02 . . . . . . . . . . 4702 1
85 . 5 2 20 20 PHE HB2 H 1 3.13 0.02 . . . . . . . . . . 4702 1
86 . 5 2 20 20 PHE HB3 H 1 3.04 0.02 . . . . . . . . . . 4702 1
87 . 5 2 20 20 PHE HD1 H 1 7.07 0.02 . . . . . . . . . . 4702 1
88 . 5 2 20 20 PHE HD2 H 1 7.07 0.02 . . . . . . . . . . 4702 1
89 . 5 2 20 20 PHE HE1 H 1 7.04 0.02 . . . . . . . . . . 4702 1
90 . 5 2 20 20 PHE HE2 H 1 7.04 0.02 . . . . . . . . . . 4702 1
91 . 5 2 20 20 PHE HZ H 1 7.11 0.02 . . . . . . . . . . 4702 1
92 . 5 2 21 21 LYS H H 1 8.17 0.02 . . . . . . . . . . 4702 1
93 . 5 2 21 21 LYS HA H 1 3.95 0.02 . . . . . . . . . . 4702 1
94 . 5 2 21 21 LYS HB2 H 1 1.78 0.02 . . . . . . . . . . 4702 1
95 . 5 2 21 21 LYS HB3 H 1 1.67 0.02 . . . . . . . . . . 4702 1
96 . 5 2 21 21 LYS HG2 H 1 1.39 0.02 . . . . . . . . . . 4702 1
97 . 5 2 21 21 LYS HG3 H 1 1.31 0.02 . . . . . . . . . . 4702 1
98 . 5 2 21 21 LYS HD2 H 1 1.59 0.02 . . . . . . . . . . 4702 1
99 . 5 2 21 21 LYS HD3 H 1 1.59 0.02 . . . . . . . . . . 4702 1
100 . 5 2 21 21 LYS HE2 H 1 2.96 0.02 . . . . . . . . . . 4702 1
101 . 5 2 21 21 LYS HE3 H 1 2.83 0.02 . . . . . . . . . . 4702 1
102 . 5 2 22 22 THR H H 1 8.16 0.02 . . . . . . . . . . 4702 1
103 . 5 2 22 22 THR HA H 1 4.2 0.02 . . . . . . . . . . 4702 1
104 . 5 2 22 22 THR HB H 1 4.2 0.02 . . . . . . . . . . 4702 1
105 . 5 2 22 22 THR HG21 H 1 1.15 0.02 . . . . . . . . . . 4702 1
106 . 5 2 22 22 THR HG22 H 1 1.15 0.02 . . . . . . . . . . 4702 1
107 . 5 2 22 22 THR HG23 H 1 1.15 0.02 . . . . . . . . . . 4702 1
108 . 5 2 23 23 GLU H H 1 8.17 0.02 . . . . . . . . . . 4702 1
109 . 5 2 23 23 GLU HA H 1 4.41 0.02 . . . . . . . . . . 4702 1
110 . 5 2 23 23 GLU HB2 H 1 2.13 0.02 . . . . . . . . . . 4702 1
111 . 5 2 23 23 GLU HB3 H 1 2.13 0.02 . . . . . . . . . . 4702 1
112 . 5 2 23 23 GLU HG2 H 1 2.42 0.02 . . . . . . . . . . 4702 1
113 . 5 2 23 23 GLU HG3 H 1 2.35 0.02 . . . . . . . . . . 4702 1
stop_
save_