###################################
# 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_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 19602
_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 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, free peptide'
_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 . 19602 1
2 '2D 1H-1H TOCSY' 1 $sample_1 . 19602 1
3 '2D DQF-COSY' 1 $sample_1 . 19602 1
4 '2D 1H-15N HSQC' 1 $sample_1 . 19602 1
5 '2D 1H-13C HSQC' 1 $sample_1 . 19602 1
6 '2D 1H-1H NOESY' 2 $sample_2 . 19602 1
7 '2D 1H-1H TOCSY' 2 $sample_2 . 19602 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 ACE CH3 C 13 24.400 0.020 . 1 . . . B 0 ACE CH3 . 19602 1
2 . 1 1 1 1 ACE H1 H 1 2.037 0.003 . 2 . . . B 0 ACE H1 . 19602 1
3 . 1 1 1 1 ACE H2 H 1 2.037 0.003 . 2 . . . B 0 ACE H2 . 19602 1
4 . 1 1 1 1 ACE H3 H 1 2.037 0.003 . 2 . . . B 0 ACE H3 . 19602 1
5 . 1 1 2 2 ASP H H 1 8.370 0.005 . 1 . . . B 1 ASP H . 19602 1
6 . 1 1 2 2 ASP HA H 1 4.549 0.006 . 1 . . . B 1 ASP HA . 19602 1
7 . 1 1 2 2 ASP HB2 H 1 2.700 0.006 . 2 . . . B 1 ASP HB2 . 19602 1
8 . 1 1 2 2 ASP HB3 H 1 2.633 0.002 . 2 . . . B 1 ASP HB3 . 19602 1
9 . 1 1 2 2 ASP CA C 13 54.579 0.020 . 1 . . . B 1 ASP CA . 19602 1
10 . 1 1 2 2 ASP CB C 13 41.276 0.008 . 1 . . . B 1 ASP CB . 19602 1
11 . 1 1 2 2 ASP N N 15 126.72 0.020 . 1 . . . B 1 ASP N . 19602 1
12 . 1 1 3 3 ALA H H 1 8.496 0.007 . 1 . . . B 2 ALA H . 19602 1
13 . 1 1 3 3 ALA HA H 1 4.231 0.005 . 1 . . . B 2 ALA HA . 19602 1
14 . 1 1 3 3 ALA HB1 H 1 1.384 0.003 . 1 . . . B 2 ALA HB1 . 19602 1
15 . 1 1 3 3 ALA HB2 H 1 1.384 0.003 . 1 . . . B 2 ALA HB2 . 19602 1
16 . 1 1 3 3 ALA HB3 H 1 1.384 0.003 . 1 . . . B 2 ALA HB3 . 19602 1
17 . 1 1 3 3 ALA CA C 13 53.021 0.020 . 1 . . . B 2 ALA CA . 19602 1
18 . 1 1 3 3 ALA CB C 13 18.906 0.020 . 1 . . . B 2 ALA CB . 19602 1
19 . 1 1 3 3 ALA N N 15 123.82 0.020 . 1 . . . B 2 ALA N . 19602 1
20 . 1 1 4 4 GLU H H 1 8.369 0.009 . 1 . . . B 3 GLU H . 19602 1
21 . 1 1 4 4 GLU HA H 1 4.143 0.005 . 1 . . . B 3 GLU HA . 19602 1
22 . 1 1 4 4 GLU HB2 H 1 1.914 0.004 . 2 . . . B 3 GLU HB2 . 19602 1
23 . 1 1 4 4 GLU HB3 H 1 1.914 0.008 . 2 . . . B 3 GLU HB3 . 19602 1
24 . 1 1 4 4 GLU HG2 H 1 2.186 0.020 . 2 . . . B 3 GLU HG2 . 19602 1
25 . 1 1 4 4 GLU HG3 H 1 2.097 0.020 . 2 . . . B 3 GLU HG3 . 19602 1
26 . 1 1 4 4 GLU CA C 13 56.891 0.020 . 1 . . . B 3 GLU CA . 19602 1
27 . 1 1 4 4 GLU CB C 13 29.893 0.020 . 1 . . . B 3 GLU CB . 19602 1
28 . 1 1 4 4 GLU CG C 13 36.145 0.020 . 1 . . . B 3 GLU CG . 19602 1
29 . 1 1 4 4 GLU N N 15 119.34 0.020 . 1 . . . B 3 GLU N . 19602 1
30 . 1 1 5 5 PHE H H 1 8.183 0.005 . 1 . . . B 4 PHE H . 19602 1
31 . 1 1 5 5 PHE HA H 1 4.558 0.005 . 1 . . . B 4 PHE HA . 19602 1
32 . 1 1 5 5 PHE HB2 H 1 3.114 0.003 . 2 . . . B 4 PHE HB2 . 19602 1
33 . 1 1 5 5 PHE HB3 H 1 3.069 0.003 . 2 . . . B 4 PHE HB3 . 19602 1
34 . 1 1 5 5 PHE HD1 H 1 7.230 0.005 . 3 . . . B 4 PHE HD1 . 19602 1
35 . 1 1 5 5 PHE HD2 H 1 7.230 0.005 . 3 . . . B 4 PHE HD2 . 19602 1
36 . 1 1 5 5 PHE HE1 H 1 7.331 0.008 . 3 . . . B 4 PHE HE1 . 19602 1
37 . 1 1 5 5 PHE HE2 H 1 7.331 0.008 . 3 . . . B 4 PHE HE2 . 19602 1
38 . 1 1 5 5 PHE HZ H 1 7.283 0.004 . 1 . . . B 4 PHE HZ . 19602 1
39 . 1 1 5 5 PHE CA C 13 57.911 0.020 . 1 . . . B 4 PHE CA . 19602 1
40 . 1 1 5 5 PHE CB C 13 39.269 0.020 . 1 . . . B 4 PHE CB . 19602 1
41 . 1 1 5 5 PHE CD1 C 13 131.74 0.020 . 3 . . . B 4 PHE CD1 . 19602 1
42 . 1 1 5 5 PHE CD2 C 13 131.74 0.020 . 3 . . . B 4 PHE CD2 . 19602 1
43 . 1 1 5 5 PHE CE1 C 13 131.318 0.020 . 3 . . . B 4 PHE CE1 . 19602 1
44 . 1 1 5 5 PHE CE2 C 13 131.318 0.020 . 3 . . . B 4 PHE CE2 . 19602 1
45 . 1 1 5 5 PHE CZ C 13 129.844 0.020 . 1 . . . B 4 PHE CZ . 19602 1
46 . 1 1 5 5 PHE N N 15 121.00 0.020 . 1 . . . B 4 PHE N . 19602 1
47 . 1 1 6 6 ARG H H 1 8.202 0.003 . 1 . . . B 5 ARG H . 19602 1
48 . 1 1 6 6 ARG HA H 1 4.222 0.008 . 1 . . . B 5 ARG HA . 19602 1
49 . 1 1 6 6 ARG HB2 H 1 1.783 0.009 . 2 . . . B 5 ARG HB2 . 19602 1
50 . 1 1 6 6 ARG HB3 H 1 1.694 0.009 . 2 . . . B 5 ARG HB3 . 19602 1
51 . 1 1 6 6 ARG HG2 H 1 1.573 0.009 . 2 . . . B 5 ARG HG2 . 19602 1
52 . 1 1 6 6 ARG HG3 H 1 1.520 0.009 . 2 . . . B 5 ARG HG3 . 19602 1
53 . 1 1 6 6 ARG HD2 H 1 3.147 0.006 . 2 . . . B 5 ARG HD2 . 19602 1
54 . 1 1 6 6 ARG HD3 H 1 3.147 0.006 . 2 . . . B 5 ARG HD3 . 19602 1
55 . 1 1 6 6 ARG HE H 1 7.386 0.006 . 1 . . . B 5 ARG HE . 19602 1
56 . 1 1 6 6 ARG CA C 13 55.941 0.011 . 1 . . . B 5 ARG CA . 19602 1
57 . 1 1 6 6 ARG CB C 13 30.726 0.011 . 1 . . . B 5 ARG CB . 19602 1
58 . 1 1 6 6 ARG CG C 13 27.099 0.011 . 1 . . . B 5 ARG CG . 19602 1
59 . 1 1 6 6 ARG CD C 13 43.114 0.011 . 1 . . . B 5 ARG CD . 19602 1
60 . 1 1 6 6 ARG N N 15 123.14 0.011 . 1 . . . B 5 ARG N . 19602 1
61 . 1 1 7 7 ARG H H 1 8.114 0.005 . 1 . . . B 6 ARG H . 19602 1
62 . 1 1 7 7 ARG HA H 1 4.248 0.007 . 1 . . . B 6 ARG HA . 19602 1
63 . 1 1 7 7 ARG HB2 H 1 1.844 0.004 . 2 . . . B 6 ARG HB2 . 19602 1
64 . 1 1 7 7 ARG HB3 H 1 1.768 0.004 . 2 . . . B 6 ARG HB3 . 19602 1
65 . 1 1 7 7 ARG HG2 H 1 1.641 0.006 . 2 . . . B 6 ARG HG2 . 19602 1
66 . 1 1 7 7 ARG HG3 H 1 1.587 0.006 . 2 . . . B 6 ARG HG3 . 19602 1
67 . 1 1 7 7 ARG HD2 H 1 3.148 0.006 . 2 . . . B 6 ARG HD2 . 19602 1
68 . 1 1 7 7 ARG HD3 H 1 3.148 0.006 . 2 . . . B 6 ARG HD3 . 19602 1
69 . 1 1 7 7 ARG HE H 1 7.278 0.006 . 1 . . . B 6 ARG HE . 19602 1
70 . 1 1 7 7 ARG CA C 13 56.035 0.011 . 1 . . . B 6 ARG CA . 19602 1
71 . 1 1 7 7 ARG CB C 13 30.604 0.011 . 1 . . . B 6 ARG CB . 19602 1
72 . 1 1 7 7 ARG CG C 13 27.029 0.011 . 1 . . . B 6 ARG CG . 19602 1
73 . 1 1 7 7 ARG CD C 13 43.114 0.011 . 1 . . . B 6 ARG CD . 19602 1
74 . 1 1 7 7 ARG N N 15 122.83 0.011 . 1 . . . B 6 ARG N . 19602 1
75 . 1 1 8 8 ASP H H 1 8.500 0.004 . 1 . . . B 7 ASP H . 19602 1
76 . 1 1 8 8 ASP HA H 1 4.635 0.006 . 1 . . . B 7 ASP HA . 19602 1
77 . 1 1 8 8 ASP HB2 H 1 2.742 0.004 . 2 . . . B 7 ASP HB2 . 19602 1
78 . 1 1 8 8 ASP HB3 H 1 2.697 0.004 . 2 . . . B 7 ASP HB3 . 19602 1
79 . 1 1 8 8 ASP CA C 13 54.216 0.020 . 1 . . . B 7 ASP CA . 19602 1
80 . 1 1 8 8 ASP CB C 13 41.181 0.020 . 1 . . . B 7 ASP CB . 19602 1
81 . 1 1 8 8 ASP N N 15 121.19 0.020 . 1 . . . B 7 ASP N . 19602 1
82 . 1 1 9 9 SER H H 1 8.436 0.015 . 1 . . . B 8 SER H . 19602 1
83 . 1 1 9 9 SER HA H 1 4.377 0.006 . 1 . . . B 8 SER HA . 19602 1
84 . 1 1 9 9 SER HB2 H 1 3.900 0.005 . 2 . . . B 8 SER HB2 . 19602 1
85 . 1 1 9 9 SER HB3 H 1 3.850 0.005 . 2 . . . B 8 SER HB3 . 19602 1
86 . 1 1 9 9 SER CA C 13 58.958 0.020 . 1 . . . B 8 SER CA . 19602 1
87 . 1 1 9 9 SER CB C 13 63.528 0.008 . 1 . . . B 8 SER CB . 19602 1
88 . 1 1 9 9 SER N N 15 116.37 0.008 . 1 . . . B 8 SER N . 19602 1
89 . 1 1 10 10 GLY H H 1 8.586 0.004 . 1 . . . B 9 GLY H . 19602 1
90 . 1 1 10 10 GLY HA2 H 1 3.947 0.006 . 2 . . . B 9 GLY HA2 . 19602 1
91 . 1 1 10 10 GLY HA3 H 1 3.895 0.004 . 2 . . . B 9 GLY HA3 . 19602 1
92 . 1 1 10 10 GLY CA C 13 45.253 0.020 . 1 . . . B 9 GLY CA . 19602 1
93 . 1 1 10 10 GLY N N 15 110.69 0.020 . 1 . . . B 9 GLY N . 19602 1
94 . 1 1 11 11 TYR H H 1 8.042 0.003 . 1 . . . B 10 TYR H . 19602 1
95 . 1 1 11 11 TYR HA H 1 4.501 0.010 . 1 . . . B 10 TYR HA . 19602 1
96 . 1 1 11 11 TYR HB2 H 1 3.044 0.006 . 2 . . . B 10 TYR HB2 . 19602 1
97 . 1 1 11 11 TYR HB3 H 1 2.972 0.005 . 2 . . . B 10 TYR HB3 . 19602 1
98 . 1 1 11 11 TYR HD1 H 1 7.088 0.004 . 3 . . . B 10 TYR HD1 . 19602 1
99 . 1 1 11 11 TYR HD2 H 1 7.088 0.004 . 3 . . . B 10 TYR HD2 . 19602 1
100 . 1 1 11 11 TYR HE1 H 1 6.799 0.007 . 3 . . . B 10 TYR HE1 . 19602 1
101 . 1 1 11 11 TYR HE2 H 1 6.799 0.007 . 3 . . . B 10 TYR HE2 . 19602 1
102 . 1 1 11 11 TYR CA C 13 58.251 0.020 . 1 . . . B 10 TYR CA . 19602 1
103 . 1 1 11 11 TYR CB C 13 38.750 0.016 . 1 . . . B 10 TYR CB . 19602 1
104 . 1 1 11 11 TYR CD1 C 13 133.129 0.020 . 3 . . . B 10 TYR CD1 . 19602 1
105 . 1 1 11 11 TYR CD2 C 13 133.129 0.020 . 3 . . . B 10 TYR CD2 . 19602 1
106 . 1 1 11 11 TYR CE1 C 13 118.018 0.020 . 3 . . . B 10 TYR CE1 . 19602 1
107 . 1 1 11 11 TYR CE2 C 13 118.018 0.020 . 3 . . . B 10 TYR CE2 . 19602 1
108 . 1 1 11 11 TYR N N 15 120.18 0.020 . 1 . . . B 10 TYR N . 19602 1
109 . 1 1 12 12 GLU H H 1 8.455 0.001 . 1 . . . B 11 GLU H . 19602 1
110 . 1 1 12 12 GLU HA H 1 3.994 0.010 . 1 . . . B 11 GLU HA . 19602 1
111 . 1 1 12 12 GLU HB2 H 1 1.934 0.004 . 2 . . . B 11 GLU HB2 . 19602 1
112 . 1 1 12 12 GLU HB3 H 1 1.865 0.004 . 2 . . . B 11 GLU HB3 . 19602 1
113 . 1 1 12 12 GLU HG2 H 1 2.210 0.004 . 2 . . . B 11 GLU HG2 . 19602 1
114 . 1 1 12 12 GLU HG3 H 1 2.173 0.004 . 2 . . . B 11 GLU HG3 . 19602 1
115 . 1 1 12 12 GLU CA C 13 56.472 0.020 . 1 . . . B 11 GLU CA . 19602 1
116 . 1 1 12 12 GLU CB C 13 30.243 0.020 . 1 . . . B 11 GLU CB . 19602 1
117 . 1 1 12 12 GLU CG C 13 36.145 0.020 . 1 . . . B 11 GLU CG . 19602 1
118 . 1 1 12 12 GLU N N 15 122.60 0.020 . 1 . . . B 11 GLU N . 19602 1
119 . 1 1 13 13 VAL H H 1 8.153 0.016 . 1 . . . B 12 VAL H . 19602 1
120 . 1 1 13 13 VAL HA H 1 3.932 0.005 . 1 . . . B 12 VAL HA . 19602 1
121 . 1 1 13 13 VAL HB H 1 1.950 0.002 . 1 . . . B 12 VAL HB . 19602 1
122 . 1 1 13 13 VAL HG11 H 1 0.776 0.002 . 2 . . . B 12 VAL HG11 . 19602 1
123 . 1 1 13 13 VAL HG12 H 1 0.776 0.002 . 2 . . . B 12 VAL HG12 . 19602 1
124 . 1 1 13 13 VAL HG13 H 1 0.776 0.002 . 2 . . . B 12 VAL HG13 . 19602 1
125 . 1 1 13 13 VAL HG21 H 1 0.884 0.003 . 2 . . . B 12 VAL HG21 . 19602 1
126 . 1 1 13 13 VAL HG22 H 1 0.884 0.003 . 2 . . . B 12 VAL HG22 . 19602 1
127 . 1 1 13 13 VAL HG23 H 1 0.884 0.003 . 2 . . . B 12 VAL HG23 . 19602 1
128 . 1 1 13 13 VAL CA C 13 62.726 0.020 . 1 . . . B 12 VAL CA . 19602 1
129 . 1 1 13 13 VAL CB C 13 32.461 0.020 . 1 . . . B 12 VAL CB . 19602 1
130 . 1 1 13 13 VAL CG1 C 13 20.69 0.020 . 2 . . . B 12 VAL CG1 . 19602 1
131 . 1 1 13 13 VAL N N 15 121.21 0.020 . 1 . . . B 12 VAL N . 19602 1
132 . 1 1 14 14 HIS H H 1 8.406 0.008 . 1 . . . B 13 HIS H . 19602 1
133 . 1 1 14 14 HIS HA H 1 4.629 0.008 . 1 . . . B 13 HIS HA . 19602 1
134 . 1 1 14 14 HIS HB2 H 1 3.095 0.002 . 2 . . . B 13 HIS HB2 . 19602 1
135 . 1 1 14 14 HIS HB3 H 1 3.036 0.002 . 2 . . . B 13 HIS HB3 . 19602 1
136 . 1 1 14 14 HIS HD2 H 1 7.044 0.007 . 1 . . . B 13 HIS HD2 . 19602 1
137 . 1 1 14 14 HIS HE1 H 1 8.070 0.005 . 1 . . . B 13 HIS HE1 . 19602 1
138 . 1 1 14 14 HIS CA C 13 55.808 0.020 . 1 . . . B 13 HIS CA . 19602 1
139 . 1 1 14 14 HIS CB C 13 30.251 0.020 . 1 . . . B 13 HIS CB . 19602 1
140 . 1 1 14 14 HIS CD2 C 13 119.54 0.020 . 1 . . . B 13 HIS CD2 . 19602 1
141 . 1 1 14 14 HIS CE1 C 13 137.64 0.020 . 1 . . . B 13 HIS CE1 . 19602 1
142 . 1 1 14 14 HIS N N 15 122.23 0.020 . 1 . . . B 13 HIS N . 19602 1
143 . 1 1 15 15 HIS H H 1 8.348 0.005 . 1 . . . B 14 HIS H . 19602 1
144 . 1 1 15 15 HIS HA H 1 4.593 0.009 . 1 . . . B 14 HIS HA . 19602 1
145 . 1 1 15 15 HIS HB2 H 1 3.123 0.004 . 2 . . . B 14 HIS HB2 . 19602 1
146 . 1 1 15 15 HIS HB3 H 1 3.016 0.006 . 2 . . . B 14 HIS HB3 . 19602 1
147 . 1 1 15 15 HIS HD2 H 1 7.038 0.005 . 1 . . . B 14 HIS HD2 . 19602 1
148 . 1 1 15 15 HIS HE1 H 1 8.018 0.005 . 1 . . . B 14 HIS HE1 . 19602 1
149 . 1 1 15 15 HIS CA C 13 56.055 0.020 . 1 . . . B 14 HIS CA . 19602 1
150 . 1 1 15 15 HIS CB C 13 30.368 0.020 . 1 . . . B 14 HIS CB . 19602 1
151 . 1 1 15 15 HIS CD2 C 13 119.54 0.020 . 1 . . . B 14 HIS CD2 . 19602 1
152 . 1 1 15 15 HIS CE1 C 13 137.64 0.020 . 1 . . . B 14 HIS CE1 . 19602 1
153 . 1 1 15 15 HIS N N 15 121.11 0.020 . 1 . . . B 14 HIS N . 19602 1
154 . 1 1 16 16 GLN H H 1 8.573 0.007 . 1 . . . B 15 GLN H . 19602 1
155 . 1 1 16 16 GLN HA H 1 4.307 0.004 . 1 . . . B 15 GLN HA . 19602 1
156 . 1 1 16 16 GLN HB2 H 1 2.107 0.004 . 2 . . . B 15 GLN HB2 . 19602 1
157 . 1 1 16 16 GLN HB3 H 1 1.987 0.004 . 2 . . . B 15 GLN HB3 . 19602 1
158 . 1 1 16 16 GLN HG2 H 1 2.357 0.007 . 2 . . . B 15 GLN HG2 . 19602 1
159 . 1 1 16 16 GLN HG3 H 1 2.357 0.007 . 2 . . . B 15 GLN HG3 . 19602 1
160 . 1 1 16 16 GLN HE21 H 1 7.648 0.004 . 2 . . . B 15 GLN HE21 . 19602 1
161 . 1 1 16 16 GLN HE22 H 1 6.972 0.004 . 2 . . . B 15 GLN HE22 . 19602 1
162 . 1 1 16 16 GLN CA C 13 55.729 0.020 . 1 . . . B 15 GLN CA . 19602 1
163 . 1 1 16 16 GLN CB C 13 29.224 0.020 . 1 . . . B 15 GLN CB . 19602 1
164 . 1 1 16 16 GLN CG C 13 33.538 0.020 . 1 . . . B 15 GLN CG . 19602 1
165 . 1 1 16 16 GLN N N 15 122.17 0.020 . 1 . . . B 15 GLN N . 19602 1
166 . 1 1 17 17 LYS H H 1 8.588 0.006 . 1 . . . B 16 LYS H . 19602 1
167 . 1 1 17 17 LYS HA H 1 4.262 0.004 . 1 . . . B 16 LYS HA . 19602 1
168 . 1 1 17 17 LYS HB2 H 1 1.860 0.009 . 2 . . . B 16 LYS HB2 . 19602 1
169 . 1 1 17 17 LYS HB3 H 1 1.785 0.010 . 2 . . . B 16 LYS HB3 . 19602 1
170 . 1 1 17 17 LYS HG2 H 1 1.486 0.004 . 2 . . . B 16 LYS HG2 . 19602 1
171 . 1 1 17 17 LYS HG3 H 1 1.439 0.005 . 2 . . . B 16 LYS HG3 . 19602 1
172 . 1 1 17 17 LYS HD2 H 1 1.694 0.006 . 2 . . . B 16 LYS HD2 . 19602 1
173 . 1 1 17 17 LYS HD3 H 1 1.694 0.006 . 2 . . . B 16 LYS HD3 . 19602 1
174 . 1 1 17 17 LYS HE2 H 1 2.987 0.004 . 2 . . . B 16 LYS HE2 . 19602 1
175 . 1 1 17 17 LYS HE3 H 1 2.987 0.004 . 2 . . . B 16 LYS HE3 . 19602 1
176 . 1 1 17 17 LYS CA C 13 56.193 0.024 . 1 . . . B 16 LYS CA . 19602 1
177 . 1 1 17 17 LYS CB C 13 32.953 0.024 . 1 . . . B 16 LYS CB . 19602 1
178 . 1 1 17 17 LYS CG C 13 24.836 0.020 . 1 . . . B 16 LYS CG . 19602 1
179 . 1 1 17 17 LYS CD C 13 28.928 0.020 . 1 . . . B 16 LYS CD . 19602 1
180 . 1 1 17 17 LYS CE C 13 41.772 0.020 . 1 . . . B 16 LYS CE . 19602 1
181 . 1 1 17 17 LYS N N 15 123.71 0.020 . 1 . . . B 16 LYS N . 19602 1
stop_
save_
###################################
# 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_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode Assigned_chemical_shifts_2
_Assigned_chem_shift_list.Entry_ID 19602
_Assigned_chem_shift_list.ID 2
_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 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, complex of peptide monomer with Zn'
_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
8 '2D 1H-1H NOESY' 3 $sample_3 . 19602 2
9 '2D 1H-1H TOCSY' 3 $sample_3 . 19602 2
10 '2D 1H-15N HSQC' 3 $sample_3 . 19602 2
11 '2D 1H-13C HSQC' 3 $sample_3 . 19602 2
12 '2D 1H-1H NOESY' 4 $sample_4 . 19602 2
13 '2D 1H-1H TOCSY' 4 $sample_4 . 19602 2
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 ACE CH3 C 13 24.359 0.020 . 1 . . . B 0 ACE CH3 . 19602 2
2 . 1 1 1 1 ACE H1 H 1 2.03 0.003 . 2 . . . B 0 ACE H1 . 19602 2
3 . 1 1 1 1 ACE H2 H 1 2.03 0.003 . 2 . . . B 0 ACE H2 . 19602 2
4 . 1 1 1 1 ACE H3 H 1 2.03 0.003 . 2 . . . B 0 ACE H3 . 19602 2
5 . 1 1 2 2 ASP H H 1 8.414 0.005 . 1 . . . B 1 ASP H . 19602 2
6 . 1 1 2 2 ASP HA H 1 4.556 0.006 . 1 . . . B 1 ASP HA . 19602 2
7 . 1 1 2 2 ASP HB2 H 1 2.701 0.006 . 2 . . . B 1 ASP HB2 . 19602 2
8 . 1 1 2 2 ASP HB3 H 1 2.651 0.002 . 2 . . . B 1 ASP HB3 . 19602 2
9 . 1 1 2 2 ASP CA C 13 54.513 0.020 . 1 . . . B 1 ASP CA . 19602 2
10 . 1 1 2 2 ASP CB C 13 41.166 0.008 . 1 . . . B 1 ASP CB . 19602 2
11 . 1 1 2 2 ASP N N 15 126.92 0.008 . 1 . . . B 1 ASP N . 19602 2
12 . 1 1 3 3 ALA H H 1 8.537 0.007 . 1 . . . B 2 ALA H . 19602 2
13 . 1 1 3 3 ALA HA H 1 4.220 0.005 . 1 . . . B 2 ALA HA . 19602 2
14 . 1 1 3 3 ALA HB1 H 1 1.388 0.003 . 1 . . . B 2 ALA HB1 . 19602 2
15 . 1 1 3 3 ALA HB2 H 1 1.388 0.003 . 1 . . . B 2 ALA HB2 . 19602 2
16 . 1 1 3 3 ALA HB3 H 1 1.388 0.003 . 1 . . . B 2 ALA HB3 . 19602 2
17 . 1 1 3 3 ALA CA C 13 53.140 0.020 . 1 . . . B 2 ALA CA . 19602 2
18 . 1 1 3 3 ALA CB C 13 18.923 0.020 . 1 . . . B 2 ALA CB . 19602 2
19 . 1 1 3 3 ALA N N 15 123.84 0.020 . 1 . . . B 2 ALA N . 19602 2
20 . 1 1 4 4 GLU H H 1 8.393 0.009 . 1 . . . B 3 GLU H . 19602 2
21 . 1 1 4 4 GLU HA H 1 4.142 0.005 . 1 . . . B 3 GLU HA . 19602 2
22 . 1 1 4 4 GLU HB2 H 1 1.920 0.004 . 2 . . . B 3 GLU HB2 . 19602 2
23 . 1 1 4 4 GLU HB3 H 1 1.920 0.008 . 2 . . . B 3 GLU HB3 . 19602 2
24 . 1 1 4 4 GLU HG2 H 1 2.197 0.020 . 2 . . . B 3 GLU HG2 . 19602 2
25 . 1 1 4 4 GLU HG3 H 1 2.104 0.020 . 2 . . . B 3 GLU HG3 . 19602 2
26 . 1 1 4 4 GLU CA C 13 56.954 0.020 . 1 . . . B 3 GLU CA . 19602 2
27 . 1 1 4 4 GLU CB C 13 29.793 0.020 . 1 . . . B 3 GLU CB . 19602 2
28 . 1 1 4 4 GLU CG C 13 36.028 0.020 . 1 . . . B 3 GLU CG . 19602 2
29 . 1 1 4 4 GLU N N 15 119.47 0.020 . 1 . . . B 3 GLU N . 19602 2
30 . 1 1 5 5 PHE H H 1 8.208 0.005 . 1 . . . B 4 PHE H . 19602 2
31 . 1 1 5 5 PHE HA H 1 4.541 0.005 . 1 . . . B 4 PHE HA . 19602 2
32 . 1 1 5 5 PHE HB2 H 1 3.119 0.003 . 2 . . . B 4 PHE HB2 . 19602 2
33 . 1 1 5 5 PHE HB3 H 1 3.067 0.003 . 2 . . . B 4 PHE HB3 . 19602 2
34 . 1 1 5 5 PHE HD1 H 1 7.212 0.005 . 3 . . . B 4 PHE HD1 . 19602 2
35 . 1 1 5 5 PHE HD2 H 1 7.212 0.005 . 3 . . . B 4 PHE HD2 . 19602 2
36 . 1 1 5 5 PHE HE1 H 1 7.303 0.008 . 3 . . . B 4 PHE HE1 . 19602 2
37 . 1 1 5 5 PHE HE2 H 1 7.303 0.008 . 3 . . . B 4 PHE HE2 . 19602 2
38 . 1 1 5 5 PHE HZ H 1 7.255 0.004 . 1 . . . B 4 PHE HZ . 19602 2
39 . 1 1 5 5 PHE CA C 13 58.159 0.020 . 1 . . . B 4 PHE CA . 19602 2
40 . 1 1 5 5 PHE CB C 13 39.177 0.020 . 1 . . . B 4 PHE CB . 19602 2
41 . 1 1 5 5 PHE CD1 C 13 131.72 0.020 . 3 . . . B 4 PHE CD1 . 19602 2
42 . 1 1 5 5 PHE CD2 C 13 131.72 0.020 . 3 . . . B 4 PHE CD2 . 19602 2
43 . 1 1 5 5 PHE CE1 C 13 131.371 0.020 . 3 . . . B 4 PHE CE1 . 19602 2
44 . 1 1 5 5 PHE CE2 C 13 131.371 0.020 . 3 . . . B 4 PHE CE2 . 19602 2
45 . 1 1 5 5 PHE CZ C 13 129.798 0.020 . 1 . . . B 4 PHE CZ . 19602 2
46 . 1 1 5 5 PHE N N 15 121.12 0.020 . 1 . . . B 4 PHE N . 19602 2
47 . 1 1 6 6 ARG H H 1 8.201 0.003 . 1 . . . B 5 ARG H . 19602 2
48 . 1 1 6 6 ARG HA H 1 4.201 0.008 . 1 . . . B 5 ARG HA . 19602 2
49 . 1 1 6 6 ARG HB2 H 1 1.793 0.009 . 2 . . . B 5 ARG HB2 . 19602 2
50 . 1 1 6 6 ARG HB3 H 1 1.701 0.009 . 2 . . . B 5 ARG HB3 . 19602 2
51 . 1 1 6 6 ARG HG2 H 1 1.577 0.009 . 2 . . . B 5 ARG HG2 . 19602 2
52 . 1 1 6 6 ARG HG3 H 1 1.515 0.009 . 2 . . . B 5 ARG HG3 . 19602 2
53 . 1 1 6 6 ARG HD2 H 1 3.138 0.006 . 2 . . . B 5 ARG HD2 . 19602 2
54 . 1 1 6 6 ARG HD3 H 1 3.138 0.006 . 2 . . . B 5 ARG HD3 . 19602 2
55 . 1 1 6 6 ARG HE H 1 7.293 0.006 . 1 . . . B 5 ARG HE . 19602 2
56 . 1 1 6 6 ARG CA C 13 56.36 0.011 . 1 . . . B 5 ARG CA . 19602 2
57 . 1 1 6 6 ARG CB C 13 30.663 0.011 . 1 . . . B 5 ARG CB . 19602 2
58 . 1 1 6 6 ARG CG C 13 27.321 0.011 . 1 . . . B 5 ARG CG . 19602 2
59 . 1 1 6 6 ARG CD C 13 43.104 0.011 . 1 . . . B 5 ARG CD . 19602 2
60 . 1 1 6 6 ARG N N 15 123.11 0.011 . 1 . . . B 5 ARG N . 19602 2
61 . 1 1 7 7 ARG H H 1 8.39 0.005 . 1 . . . B 6 ARG H . 19602 2
62 . 1 1 7 7 ARG HA H 1 4.226 0.007 . 1 . . . B 6 ARG HA . 19602 2
63 . 1 1 7 7 ARG HB2 H 1 1.852 0.004 . 2 . . . B 6 ARG HB2 . 19602 2
64 . 1 1 7 7 ARG HB3 H 1 1.782 0.004 . 2 . . . B 6 ARG HB3 . 19602 2
65 . 1 1 7 7 ARG HG2 H 1 1.647 0.006 . 2 . . . B 6 ARG HG2 . 19602 2
66 . 1 1 7 7 ARG HG3 H 1 1.577 0.006 . 2 . . . B 6 ARG HG3 . 19602 2
67 . 1 1 7 7 ARG HD2 H 1 3.146 0.006 . 2 . . . B 6 ARG HD2 . 19602 2
68 . 1 1 7 7 ARG HD3 H 1 3.146 0.006 . 2 . . . B 6 ARG HD3 . 19602 2
69 . 1 1 7 7 ARG HE H 1 7.290 0.006 . 1 . . . B 6 ARG HE . 19602 2
70 . 1 1 7 7 ARG CA C 13 56.112 0.011 . 1 . . . B 6 ARG CA . 19602 2
71 . 1 1 7 7 ARG CB C 13 30.546 0.011 . 1 . . . B 6 ARG CB . 19602 2
72 . 1 1 7 7 ARG CG C 13 27.132 0.011 . 1 . . . B 6 ARG CG . 19602 2
73 . 1 1 7 7 ARG CD C 13 43.14 0.011 . 1 . . . B 6 ARG CD . 19602 2
74 . 1 1 7 7 ARG N N 15 122.67 0.011 . 1 . . . B 6 ARG N . 19602 2
75 . 1 1 8 8 ASP H H 1 8.494 0.004 . 1 . . . B 7 ASP H . 19602 2
76 . 1 1 8 8 ASP HA H 1 4.649 0.006 . 1 . . . B 7 ASP HA . 19602 2
77 . 1 1 8 8 ASP HB2 H 1 2.760 0.004 . 2 . . . B 7 ASP HB2 . 19602 2
78 . 1 1 8 8 ASP HB3 H 1 2.701 0.004 . 2 . . . B 7 ASP HB3 . 19602 2
79 . 1 1 8 8 ASP CA C 13 54.146 0.020 . 1 . . . B 7 ASP CA . 19602 2
80 . 1 1 8 8 ASP N N 15 121.31 0.020 . 1 . . . B 7 ASP N . 19602 2
81 . 1 1 9 9 SER H H 1 8.454 0.015 . 1 . . . B 8 SER H . 19602 2
82 . 1 1 9 9 SER HA H 1 4.354 0.006 . 1 . . . B 8 SER HA . 19602 2
83 . 1 1 9 9 SER HB2 H 1 3.908 0.005 . 2 . . . B 8 SER HB2 . 19602 2
84 . 1 1 9 9 SER HB3 H 1 3.841 0.005 . 2 . . . B 8 SER HB3 . 19602 2
85 . 1 1 9 9 SER CA C 13 58.856 0.020 . 1 . . . B 8 SER CA . 19602 2
86 . 1 1 9 9 SER CB C 13 63.447 0.008 . 1 . . . B 8 SER CB . 19602 2
87 . 1 1 9 9 SER N N 15 116.90 0.008 . 1 . . . B 8 SER N . 19602 2
88 . 1 1 10 10 GLY H H 1 8.570 0.004 . 1 . . . B 9 GLY H . 19602 2
89 . 1 1 10 10 GLY HA2 H 1 3.918 0.006 . 2 . . . B 9 GLY HA2 . 19602 2
90 . 1 1 10 10 GLY HA3 H 1 3.918 0.004 . 2 . . . B 9 GLY HA3 . 19602 2
91 . 1 1 10 10 GLY CA C 13 45.117 0.020 . 1 . . . B 9 GLY CA . 19602 2
92 . 1 1 10 10 GLY N N 15 110.80 0.020 . 1 . . . B 9 GLY N . 19602 2
93 . 1 1 11 11 TYR H H 1 8.058 0.003 . 1 . . . B 10 TYR H . 19602 2
94 . 1 1 11 11 TYR HA H 1 4.485 0.010 . 1 . . . B 10 TYR HA . 19602 2
95 . 1 1 11 11 TYR HB2 H 1 3.040 0.006 . 2 . . . B 10 TYR HB2 . 19602 2
96 . 1 1 11 11 TYR HB3 H 1 2.954 0.005 . 2 . . . B 10 TYR HB3 . 19602 2
97 . 1 1 11 11 TYR HD1 H 1 7.070 0.004 . 3 . . . B 10 TYR HD1 . 19602 2
98 . 1 1 11 11 TYR HD2 H 1 7.070 0.004 . 3 . . . B 10 TYR HD2 . 19602 2
99 . 1 1 11 11 TYR HE1 H 1 6.776 0.007 . 3 . . . B 10 TYR HE1 . 19602 2
100 . 1 1 11 11 TYR HE2 H 1 6.776 0.007 . 3 . . . B 10 TYR HE2 . 19602 2
101 . 1 1 11 11 TYR CA C 13 58.245 0.020 . 1 . . . B 10 TYR CA . 19602 2
102 . 1 1 11 11 TYR CB C 13 38.924 0.016 . 1 . . . B 10 TYR CB . 19602 2
103 . 1 1 11 11 TYR CD1 C 13 133.111 0.020 . 3 . . . B 10 TYR CD1 . 19602 2
104 . 1 1 11 11 TYR CD2 C 13 133.111 0.020 . 3 . . . B 10 TYR CD2 . 19602 2
105 . 1 1 11 11 TYR CE1 C 13 117.97 0.020 . 3 . . . B 10 TYR CE1 . 19602 2
106 . 1 1 11 11 TYR CE2 C 13 117.97 0.020 . 3 . . . B 10 TYR CE2 . 19602 2
107 . 1 1 11 11 TYR N N 15 120.23 0.020 . 1 . . . B 10 TYR N . 19602 2
108 . 1 1 12 12 GLU H H 1 8.467 0.001 . 1 . . . B 11 GLU H . 19602 2
109 . 1 1 12 12 GLU HA H 1 4.200 0.010 . 1 . . . B 11 GLU HA . 19602 2
110 . 1 1 12 12 GLU HB2 H 1 1.920 0.004 . 2 . . . B 11 GLU HB2 . 19602 2
111 . 1 1 12 12 GLU HB3 H 1 1.879 0.004 . 2 . . . B 11 GLU HB3 . 19602 2
112 . 1 1 12 12 GLU HG2 H 1 2.206 0.004 . 2 . . . B 11 GLU HG2 . 19602 2
113 . 1 1 12 12 GLU HG3 H 1 2.206 0.004 . 2 . . . B 11 GLU HG3 . 19602 2
114 . 1 1 12 12 GLU CA C 13 55.98 0.020 . 1 . . . B 11 GLU CA . 19602 2
115 . 1 1 12 12 GLU CB C 13 29.920 0.020 . 1 . . . B 11 GLU CB . 19602 2
116 . 1 1 12 12 GLU CG C 13 35.78 0.020 . 1 . . . B 11 GLU CG . 19602 2
117 . 1 1 13 13 VAL H H 1 8.210 0.016 . 1 . . . B 12 VAL H . 19602 2
118 . 1 1 13 13 VAL HA H 1 3.931 0.005 . 1 . . . B 12 VAL HA . 19602 2
119 . 1 1 13 13 VAL HB H 1 1.954 0.002 . 1 . . . B 12 VAL HB . 19602 2
120 . 1 1 13 13 VAL HG11 H 1 0.759 0.002 . 2 . . . B 12 VAL HG11 . 19602 2
121 . 1 1 13 13 VAL HG12 H 1 0.759 0.002 . 2 . . . B 12 VAL HG12 . 19602 2
122 . 1 1 13 13 VAL HG13 H 1 0.759 0.002 . 2 . . . B 12 VAL HG13 . 19602 2
123 . 1 1 13 13 VAL HG21 H 1 0.868 0.003 . 2 . . . B 12 VAL HG21 . 19602 2
124 . 1 1 13 13 VAL HG22 H 1 0.868 0.003 . 2 . . . B 12 VAL HG22 . 19602 2
125 . 1 1 13 13 VAL HG23 H 1 0.868 0.003 . 2 . . . B 12 VAL HG23 . 19602 2
126 . 1 1 13 13 VAL CA C 13 62.619 0.020 . 1 . . . B 12 VAL CA . 19602 2
127 . 1 1 13 13 VAL CB C 13 32.320 0.020 . 1 . . . B 12 VAL CB . 19602 2
128 . 1 1 13 13 VAL CG1 C 13 20.63 0.020 . 2 . . . B 12 VAL CG1 . 19602 2
129 . 1 1 13 13 VAL CG2 C 13 20.69 0.020 . 2 . . . B 12 VAL CG2 . 19602 2
130 . 1 1 14 14 HIS H H 1 8.410 0.008 . 1 . . . B 13 HIS H . 19602 2
131 . 1 1 14 14 HIS HA H 1 4.611 0.008 . 1 . . . B 13 HIS HA . 19602 2
132 . 1 1 14 14 HIS HB2 H 1 3.125 0.002 . 2 . . . B 13 HIS HB2 . 19602 2
133 . 1 1 14 14 HIS HB3 H 1 3.125 0.002 . 2 . . . B 13 HIS HB3 . 19602 2
134 . 1 1 14 14 HIS HD2 H 1 6.969 0.007 . 1 . . . B 13 HIS HD2 . 19602 2
135 . 1 1 14 14 HIS HE1 H 1 7.890 0.005 . 1 . . . B 13 HIS HE1 . 19602 2
136 . 1 1 14 14 HIS CA C 13 55.94 0.020 . 1 . . . B 13 HIS CA . 19602 2
137 . 1 1 15 15 HIS H H 1 8.420 0.005 . 1 . . . B 14 HIS H . 19602 2
138 . 1 1 15 15 HIS HA H 1 4.571 0.009 . 1 . . . B 14 HIS HA . 19602 2
139 . 1 1 15 15 HIS HB2 H 1 3.151 0.004 . 2 . . . B 14 HIS HB2 . 19602 2
140 . 1 1 15 15 HIS HB3 H 1 3.099 0.006 . 2 . . . B 14 HIS HB3 . 19602 2
141 . 1 1 15 15 HIS HD2 H 1 6.969 0.005 . 1 . . . B 14 HIS HD2 . 19602 2
142 . 1 1 15 15 HIS HE1 H 1 7.890 0.005 . 1 . . . B 14 HIS HE1 . 19602 2
143 . 1 1 15 15 HIS CA C 13 55.962 0.020 . 1 . . . B 14 HIS CA . 19602 2
144 . 1 1 16 16 GLN H H 1 8.535 0.007 . 1 . . . B 15 GLN H . 19602 2
145 . 1 1 16 16 GLN HA H 1 4.328 0.004 . 1 . . . B 15 GLN HA . 19602 2
146 . 1 1 16 16 GLN HB2 H 1 2.116 0.004 . 2 . . . B 15 GLN HB2 . 19602 2
147 . 1 1 16 16 GLN HB3 H 1 2.000 0.004 . 2 . . . B 15 GLN HB3 . 19602 2
148 . 1 1 16 16 GLN HG2 H 1 2.368 0.007 . 2 . . . B 15 GLN HG2 . 19602 2
149 . 1 1 16 16 GLN HG3 H 1 2.368 0.007 . 2 . . . B 15 GLN HG3 . 19602 2
150 . 1 1 16 16 GLN HE21 H 1 7.668 0.004 . 2 . . . B 15 GLN HE21 . 19602 2
151 . 1 1 16 16 GLN HE22 H 1 6.996 0.004 . 2 . . . B 15 GLN HE22 . 19602 2
152 . 1 1 16 16 GLN CA C 13 55.690 0.020 . 1 . . . B 15 GLN CA . 19602 2
153 . 1 1 16 16 GLN CB C 13 29.436 0.020 . 1 . . . B 15 GLN CB . 19602 2
154 . 1 1 16 16 GLN CG C 13 33.549 0.020 . 1 . . . B 15 GLN CG . 19602 2
155 . 1 1 17 17 LYS H H 1 8.630 0.006 . 1 . . . B 16 LYS H . 19602 2
156 . 1 1 17 17 LYS HA H 1 4.252 0.004 . 1 . . . B 16 LYS HA . 19602 2
157 . 1 1 17 17 LYS HB2 H 1 1.839 0.009 . 2 . . . B 16 LYS HB2 . 19602 2
158 . 1 1 17 17 LYS HB3 H 1 1.792 0.010 . 2 . . . B 16 LYS HB3 . 19602 2
159 . 1 1 17 17 LYS HG2 H 1 1.492 0.004 . 2 . . . B 16 LYS HG2 . 19602 2
160 . 1 1 17 17 LYS HG3 H 1 1.443 0.005 . 2 . . . B 16 LYS HG3 . 19602 2
161 . 1 1 17 17 LYS HD2 H 1 1.692 0.006 . 2 . . . B 16 LYS HD2 . 19602 2
162 . 1 1 17 17 LYS HD3 H 1 1.692 0.006 . 2 . . . B 16 LYS HD3 . 19602 2
163 . 1 1 17 17 LYS HE2 H 1 2.999 0.004 . 2 . . . B 16 LYS HE2 . 19602 2
164 . 1 1 17 17 LYS HE3 H 1 2.999 0.004 . 2 . . . B 16 LYS HE3 . 19602 2
165 . 1 1 17 17 LYS CA C 13 56.284 0.024 . 1 . . . B 16 LYS CA . 19602 2
166 . 1 1 17 17 LYS CB C 13 32.944 0.024 . 1 . . . B 16 LYS CB . 19602 2
167 . 1 1 17 17 LYS CG C 13 24.848 0.020 . 1 . . . B 16 LYS CG . 19602 2
168 . 1 1 17 17 LYS CD C 13 28.891 0.020 . 1 . . . B 16 LYS CD . 19602 2
169 . 1 1 17 17 LYS CE C 13 41.734 0.020 . 1 . . . B 16 LYS CE . 19602 2
170 . 1 1 17 17 LYS N N 15 123.83 0.020 . 1 . . . B 16 LYS N . 19602 2
171 . 1 1 18 18 NH2 HN1 H 1 7.833 0.002 . 2 . . . B 17 NH2 HN1 . 19602 2
172 . 1 1 18 18 NH2 HN2 H 1 7.288 0.004 . 2 . . . B 17 NH2 HN2 . 19602 2
stop_
save_
###################################
# 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_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode Assigned_chemical_shifts_3
_Assigned_chem_shift_list.Entry_ID 19602
_Assigned_chem_shift_list.ID 3
_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 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, complex of peptide dimer with Zn ion'
_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
8 '2D 1H-1H NOESY' 3 $sample_3 . 19602 3
9 '2D 1H-1H TOCSY' 3 $sample_3 . 19602 3
10 '2D 1H-15N HSQC' 3 $sample_3 . 19602 3
11 '2D 1H-13C HSQC' 3 $sample_3 . 19602 3
12 '2D 1H-1H NOESY' 4 $sample_4 . 19602 3
13 '2D 1H-1H TOCSY' 4 $sample_4 . 19602 3
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 ACE CH3 C 13 24.359 0.020 . 1 . . . B 0 ACE CH3 . 19602 3
2 . 1 1 1 1 ACE H1 H 1 2.03 0.003 . 2 . . . B 0 ACE H1 . 19602 3
3 . 1 1 1 1 ACE H2 H 1 2.03 0.003 . 2 . . . B 0 ACE H2 . 19602 3
4 . 1 1 1 1 ACE H3 H 1 2.03 0.003 . 2 . . . B 0 ACE H3 . 19602 3
5 . 1 1 2 2 ASP H H 1 8.414 0.005 . 1 . . . B 1 ASP H . 19602 3
6 . 1 1 2 2 ASP HA H 1 4.556 0.006 . 1 . . . B 1 ASP HA . 19602 3
7 . 1 1 2 2 ASP HB2 H 1 2.701 0.006 . 2 . . . B 1 ASP HB2 . 19602 3
8 . 1 1 2 2 ASP HB3 H 1 2.651 0.002 . 2 . . . B 1 ASP HB3 . 19602 3
9 . 1 1 2 2 ASP CA C 13 54.513 0.020 . 1 . . . B 1 ASP CA . 19602 3
10 . 1 1 2 2 ASP CB C 13 41.166 0.008 . 1 . . . B 1 ASP CB . 19602 3
11 . 1 1 2 2 ASP N N 15 126.92 0.008 . 1 . . . B 1 ASP N . 19602 3
12 . 1 1 3 3 ALA H H 1 8.537 0.007 . 1 . . . B 2 ALA H . 19602 3
13 . 1 1 3 3 ALA HA H 1 4.220 0.005 . 1 . . . B 2 ALA HA . 19602 3
14 . 1 1 3 3 ALA HB1 H 1 1.388 0.003 . 1 . . . B 2 ALA HB1 . 19602 3
15 . 1 1 3 3 ALA HB2 H 1 1.388 0.003 . 1 . . . B 2 ALA HB2 . 19602 3
16 . 1 1 3 3 ALA HB3 H 1 1.388 0.003 . 1 . . . B 2 ALA HB3 . 19602 3
17 . 1 1 3 3 ALA CA C 13 53.140 0.020 . 1 . . . B 2 ALA CA . 19602 3
18 . 1 1 3 3 ALA CB C 13 18.923 0.020 . 1 . . . B 2 ALA CB . 19602 3
19 . 1 1 3 3 ALA N N 15 123.84 0.020 . 1 . . . B 2 ALA N . 19602 3
20 . 1 1 4 4 GLU H H 1 8.393 0.009 . 1 . . . B 3 GLU H . 19602 3
21 . 1 1 4 4 GLU HA H 1 4.142 0.005 . 1 . . . B 3 GLU HA . 19602 3
22 . 1 1 4 4 GLU HB2 H 1 1.920 0.004 . 2 . . . B 3 GLU HB2 . 19602 3
23 . 1 1 4 4 GLU HB3 H 1 1.920 0.008 . 2 . . . B 3 GLU HB3 . 19602 3
24 . 1 1 4 4 GLU HG2 H 1 2.197 0.020 . 2 . . . B 3 GLU HG2 . 19602 3
25 . 1 1 4 4 GLU HG3 H 1 2.104 0.020 . 2 . . . B 3 GLU HG3 . 19602 3
26 . 1 1 4 4 GLU CA C 13 56.954 0.020 . 1 . . . B 3 GLU CA . 19602 3
27 . 1 1 4 4 GLU CB C 13 29.793 0.020 . 1 . . . B 3 GLU CB . 19602 3
28 . 1 1 4 4 GLU CG C 13 36.028 0.020 . 1 . . . B 3 GLU CG . 19602 3
29 . 1 1 4 4 GLU N N 15 119.47 0.020 . 1 . . . B 3 GLU N . 19602 3
30 . 1 1 5 5 PHE H H 1 8.208 0.005 . 1 . . . B 4 PHE H . 19602 3
31 . 1 1 5 5 PHE HA H 1 4.541 0.005 . 1 . . . B 4 PHE HA . 19602 3
32 . 1 1 5 5 PHE HB2 H 1 3.119 0.003 . 2 . . . B 4 PHE HB2 . 19602 3
33 . 1 1 5 5 PHE HB3 H 1 3.067 0.003 . 2 . . . B 4 PHE HB3 . 19602 3
34 . 1 1 5 5 PHE HD1 H 1 7.212 0.005 . 3 . . . B 4 PHE HD1 . 19602 3
35 . 1 1 5 5 PHE HD2 H 1 7.212 0.005 . 3 . . . B 4 PHE HD2 . 19602 3
36 . 1 1 5 5 PHE HE1 H 1 7.303 0.008 . 3 . . . B 4 PHE HE1 . 19602 3
37 . 1 1 5 5 PHE HE2 H 1 7.303 0.008 . 3 . . . B 4 PHE HE2 . 19602 3
38 . 1 1 5 5 PHE HZ H 1 7.255 0.004 . 1 . . . B 4 PHE HZ . 19602 3
39 . 1 1 5 5 PHE CA C 13 58.159 0.020 . 1 . . . B 4 PHE CA . 19602 3
40 . 1 1 5 5 PHE CB C 13 39.177 0.020 . 1 . . . B 4 PHE CB . 19602 3
41 . 1 1 5 5 PHE CD1 C 13 131.72 0.020 . 3 . . . B 4 PHE CD1 . 19602 3
42 . 1 1 5 5 PHE CD2 C 13 131.72 0.020 . 3 . . . B 4 PHE CD2 . 19602 3
43 . 1 1 5 5 PHE CE1 C 13 131.371 0.020 . 3 . . . B 4 PHE CE1 . 19602 3
44 . 1 1 5 5 PHE CE2 C 13 131.371 0.020 . 3 . . . B 4 PHE CE2 . 19602 3
45 . 1 1 5 5 PHE CZ C 13 129.798 0.020 . 1 . . . B 4 PHE CZ . 19602 3
46 . 1 1 5 5 PHE N N 15 121.12 0.020 . 1 . . . B 4 PHE N . 19602 3
47 . 1 1 6 6 ARG H H 1 8.201 0.003 . 1 . . . B 5 ARG H . 19602 3
48 . 1 1 6 6 ARG HA H 1 4.201 0.008 . 1 . . . B 5 ARG HA . 19602 3
49 . 1 1 6 6 ARG HB2 H 1 1.793 0.009 . 2 . . . B 5 ARG HB2 . 19602 3
50 . 1 1 6 6 ARG HB3 H 1 1.701 0.009 . 2 . . . B 5 ARG HB3 . 19602 3
51 . 1 1 6 6 ARG HG2 H 1 1.577 0.009 . 2 . . . B 5 ARG HG2 . 19602 3
52 . 1 1 6 6 ARG HG3 H 1 1.515 0.009 . 2 . . . B 5 ARG HG3 . 19602 3
53 . 1 1 6 6 ARG HD2 H 1 3.138 0.006 . 2 . . . B 5 ARG HD2 . 19602 3
54 . 1 1 6 6 ARG HD3 H 1 3.138 0.006 . 2 . . . B 5 ARG HD3 . 19602 3
55 . 1 1 6 6 ARG HE H 1 7.293 0.006 . 1 . . . B 5 ARG HE . 19602 3
56 . 1 1 6 6 ARG CA C 13 56.36 0.011 . 1 . . . B 5 ARG CA . 19602 3
57 . 1 1 6 6 ARG CB C 13 30.663 0.011 . 1 . . . B 5 ARG CB . 19602 3
58 . 1 1 6 6 ARG CG C 13 27.321 0.011 . 1 . . . B 5 ARG CG . 19602 3
59 . 1 1 6 6 ARG CD C 13 43.104 0.011 . 1 . . . B 5 ARG CD . 19602 3
60 . 1 1 6 6 ARG N N 15 123.11 0.011 . 1 . . . B 5 ARG N . 19602 3
61 . 1 1 7 7 ARG H H 1 8.39 0.005 . 1 . . . B 6 ARG H . 19602 3
62 . 1 1 7 7 ARG HA H 1 4.226 0.007 . 1 . . . B 6 ARG HA . 19602 3
63 . 1 1 7 7 ARG HB2 H 1 1.852 0.004 . 2 . . . B 6 ARG HB2 . 19602 3
64 . 1 1 7 7 ARG HB3 H 1 1.782 0.004 . 2 . . . B 6 ARG HB3 . 19602 3
65 . 1 1 7 7 ARG HG2 H 1 1.647 0.006 . 2 . . . B 6 ARG HG2 . 19602 3
66 . 1 1 7 7 ARG HG3 H 1 1.577 0.006 . 2 . . . B 6 ARG HG3 . 19602 3
67 . 1 1 7 7 ARG HD2 H 1 3.146 0.006 . 2 . . . B 6 ARG HD2 . 19602 3
68 . 1 1 7 7 ARG HD3 H 1 3.146 0.006 . 2 . . . B 6 ARG HD3 . 19602 3
69 . 1 1 7 7 ARG HE H 1 7.290 0.006 . 1 . . . B 6 ARG HE . 19602 3
70 . 1 1 7 7 ARG CA C 13 56.112 0.011 . 1 . . . B 6 ARG CA . 19602 3
71 . 1 1 7 7 ARG CB C 13 30.546 0.011 . 1 . . . B 6 ARG CB . 19602 3
72 . 1 1 7 7 ARG CG C 13 27.132 0.011 . 1 . . . B 6 ARG CG . 19602 3
73 . 1 1 7 7 ARG CD C 13 43.14 0.011 . 1 . . . B 6 ARG CD . 19602 3
74 . 1 1 7 7 ARG N N 15 122.67 0.011 . 1 . . . B 6 ARG N . 19602 3
75 . 1 1 8 8 ASP H H 1 8.494 0.004 . 1 . . . B 7 ASP H . 19602 3
76 . 1 1 8 8 ASP HA H 1 4.649 0.006 . 1 . . . B 7 ASP HA . 19602 3
77 . 1 1 8 8 ASP HB2 H 1 2.760 0.004 . 2 . . . B 7 ASP HB2 . 19602 3
78 . 1 1 8 8 ASP HB3 H 1 2.701 0.004 . 2 . . . B 7 ASP HB3 . 19602 3
79 . 1 1 8 8 ASP CA C 13 54.146 0.020 . 1 . . . B 7 ASP CA . 19602 3
80 . 1 1 8 8 ASP N N 15 121.31 0.020 . 1 . . . B 7 ASP N . 19602 3
81 . 1 1 9 9 SER H H 1 8.454 0.015 . 1 . . . B 8 SER H . 19602 3
82 . 1 1 9 9 SER HA H 1 4.354 0.006 . 1 . . . B 8 SER HA . 19602 3
83 . 1 1 9 9 SER HB2 H 1 3.908 0.005 . 2 . . . B 8 SER HB2 . 19602 3
84 . 1 1 9 9 SER HB3 H 1 3.841 0.005 . 2 . . . B 8 SER HB3 . 19602 3
85 . 1 1 9 9 SER CA C 13 58.856 0.020 . 1 . . . B 8 SER CA . 19602 3
86 . 1 1 9 9 SER CB C 13 63.447 0.008 . 1 . . . B 8 SER CB . 19602 3
87 . 1 1 9 9 SER N N 15 116.90 0.008 . 1 . . . B 8 SER N . 19602 3
88 . 1 1 10 10 GLY H H 1 8.570 0.004 . 1 . . . B 9 GLY H . 19602 3
89 . 1 1 10 10 GLY HA2 H 1 4.010 0.006 . 2 . . . B 9 GLY HA2 . 19602 3
90 . 1 1 10 10 GLY HA3 H 1 4.010 0.004 . 2 . . . B 9 GLY HA3 . 19602 3
91 . 1 1 10 10 GLY CA C 13 44.92 0.020 . 1 . . . B 9 GLY CA . 19602 3
92 . 1 1 10 10 GLY N N 15 110.80 0.020 . 1 . . . B 9 GLY N . 19602 3
93 . 1 1 11 11 TYR H H 1 8.184 0.003 . 1 . . . B 10 TYR H . 19602 3
94 . 1 1 11 11 TYR HA H 1 4.754 0.010 . 1 . . . B 10 TYR HA . 19602 3
95 . 1 1 11 11 TYR HB2 H 1 2.794 0.006 . 2 . . . B 10 TYR HB2 . 19602 3
96 . 1 1 11 11 TYR HB3 H 1 2.794 0.005 . 2 . . . B 10 TYR HB3 . 19602 3
97 . 1 1 11 11 TYR HD1 H 1 6.982 0.004 . 3 . . . B 10 TYR HD1 . 19602 3
98 . 1 1 11 11 TYR HD2 H 1 6.982 0.004 . 3 . . . B 10 TYR HD2 . 19602 3
99 . 1 1 11 11 TYR HE1 H 1 6.764 0.007 . 3 . . . B 10 TYR HE1 . 19602 3
100 . 1 1 11 11 TYR HE2 H 1 6.764 0.007 . 3 . . . B 10 TYR HE2 . 19602 3
101 . 1 1 11 11 TYR CA C 13 57.040 0.020 . 1 . . . B 10 TYR CA . 19602 3
102 . 1 1 11 11 TYR CB C 13 38.966 0.016 . 1 . . . B 10 TYR CB . 19602 3
103 . 1 1 11 11 TYR CD1 C 13 132.694 0.020 . 3 . . . B 10 TYR CD1 . 19602 3
104 . 1 1 11 11 TYR CD2 C 13 132.694 0.020 . 3 . . . B 10 TYR CD2 . 19602 3
105 . 1 1 11 11 TYR CE1 C 13 118.05 0.020 . 3 . . . B 10 TYR CE1 . 19602 3
106 . 1 1 11 11 TYR CE2 C 13 118.05 0.020 . 3 . . . B 10 TYR CE2 . 19602 3
107 . 1 1 11 11 TYR N N 15 120.23 0.020 . 1 . . . B 10 TYR N . 19602 3
108 . 1 1 12 12 GLU H H 1 8.229 0.001 . 1 . . . B 11 GLU H . 19602 3
109 . 1 1 12 12 GLU HA H 1 3.994 0.010 . 1 . . . B 11 GLU HA . 19602 3
110 . 1 1 12 12 GLU HB2 H 1 1.917 0.004 . 2 . . . B 11 GLU HB2 . 19602 3
111 . 1 1 12 12 GLU HB3 H 1 1.882 0.004 . 2 . . . B 11 GLU HB3 . 19602 3
112 . 1 1 12 12 GLU HG2 H 1 2.204 0.004 . 2 . . . B 11 GLU HG2 . 19602 3
113 . 1 1 12 12 GLU HG3 H 1 2.204 0.004 . 2 . . . B 11 GLU HG3 . 19602 3
114 . 1 1 12 12 GLU CA C 13 56.372 0.020 . 1 . . . B 11 GLU CA . 19602 3
115 . 1 1 12 12 GLU CB C 13 29.920 0.020 . 1 . . . B 11 GLU CB . 19602 3
116 . 1 1 12 12 GLU CG C 13 35.78 0.020 . 1 . . . B 11 GLU CG . 19602 3
117 . 1 1 13 13 VAL H H 1 7.781 0.016 . 1 . . . B 12 VAL H . 19602 3
118 . 1 1 13 13 VAL HA H 1 4.614 0.005 . 1 . . . B 12 VAL HA . 19602 3
119 . 1 1 13 13 VAL HB H 1 2.192 0.002 . 1 . . . B 12 VAL HB . 19602 3
120 . 1 1 13 13 VAL HG11 H 1 0.232 0.002 . 2 . . . B 12 VAL HG11 . 19602 3
121 . 1 1 13 13 VAL HG12 H 1 0.232 0.002 . 2 . . . B 12 VAL HG12 . 19602 3
122 . 1 1 13 13 VAL HG13 H 1 0.232 0.002 . 2 . . . B 12 VAL HG13 . 19602 3
123 . 1 1 13 13 VAL HG21 H 1 0.873 0.003 . 2 . . . B 12 VAL HG21 . 19602 3
124 . 1 1 13 13 VAL HG22 H 1 0.873 0.003 . 2 . . . B 12 VAL HG22 . 19602 3
125 . 1 1 13 13 VAL HG23 H 1 0.873 0.003 . 2 . . . B 12 VAL HG23 . 19602 3
126 . 1 1 13 13 VAL CA C 13 60.901 0.020 . 1 . . . B 12 VAL CA . 19602 3
127 . 1 1 13 13 VAL CB C 13 30.679 0.020 . 1 . . . B 12 VAL CB . 19602 3
128 . 1 1 13 13 VAL CG1 C 13 20.63 0.020 . 2 . . . B 12 VAL CG1 . 19602 3
129 . 1 1 14 14 HIS H H 1 8.410 0.008 . 1 . . . B 13 HIS H . 19602 3
130 . 1 1 14 14 HIS HA H 1 4.611 0.008 . 1 . . . B 13 HIS HA . 19602 3
131 . 1 1 14 14 HIS HB2 H 1 3.125 0.002 . 2 . . . B 13 HIS HB2 . 19602 3
132 . 1 1 14 14 HIS HB3 H 1 3.125 0.002 . 2 . . . B 13 HIS HB3 . 19602 3
133 . 1 1 14 14 HIS HD2 H 1 6.983 0.007 . 1 . . . B 13 HIS HD2 . 19602 3
134 . 1 1 14 14 HIS HE1 H 1 7.940 0.005 . 1 . . . B 13 HIS HE1 . 19602 3
135 . 1 1 14 14 HIS CA C 13 57.04 0.020 . 1 . . . B 13 HIS CA . 19602 3
136 . 1 1 14 14 HIS CB C 13 30.249 0.020 . 1 . . . B 13 HIS CB . 19602 3
137 . 1 1 15 15 HIS H H 1 9.535 0.005 . 1 . . . B 14 HIS H . 19602 3
138 . 1 1 15 15 HIS HA H 1 4.611 0.009 . 1 . . . B 14 HIS HA . 19602 3
139 . 1 1 15 15 HIS HB2 H 1 3.032 0.004 . 2 . . . B 14 HIS HB2 . 19602 3
140 . 1 1 15 15 HIS HB3 H 1 3.032 0.006 . 2 . . . B 14 HIS HB3 . 19602 3
141 . 1 1 15 15 HIS HD2 H 1 6.969 0.005 . 1 . . . B 14 HIS HD2 . 19602 3
142 . 1 1 15 15 HIS HE1 H 1 7.890 0.005 . 1 . . . B 14 HIS HE1 . 19602 3
143 . 1 1 15 15 HIS CA C 13 55.962 0.020 . 1 . . . B 14 HIS CA . 19602 3
144 . 1 1 15 15 HIS CB C 13 30.736 0.020 . 1 . . . B 14 HIS CB . 19602 3
145 . 1 1 16 16 GLN H H 1 8.794 0.007 . 1 . . . B 15 GLN H . 19602 3
146 . 1 1 16 16 GLN HA H 1 4.363 0.004 . 1 . . . B 15 GLN HA . 19602 3
147 . 1 1 16 16 GLN HB2 H 1 2.119 0.004 . 2 . . . B 15 GLN HB2 . 19602 3
148 . 1 1 16 16 GLN HB3 H 1 1.990 0.004 . 2 . . . B 15 GLN HB3 . 19602 3
149 . 1 1 16 16 GLN HG2 H 1 2.266 0.007 . 2 . . . B 15 GLN HG2 . 19602 3
150 . 1 1 16 16 GLN HG3 H 1 2.200 0.007 . 2 . . . B 15 GLN HG3 . 19602 3
151 . 1 1 16 16 GLN HE21 H 1 7.694 0.004 . 2 . . . B 15 GLN HE21 . 19602 3
152 . 1 1 16 16 GLN HE22 H 1 7.013 0.004 . 2 . . . B 15 GLN HE22 . 19602 3
153 . 1 1 16 16 GLN CA C 13 55.690 0.020 . 1 . . . B 15 GLN CA . 19602 3
154 . 1 1 16 16 GLN CB C 13 29.436 0.020 . 1 . . . B 15 GLN CB . 19602 3
155 . 1 1 16 16 GLN CG C 13 33.350 0.020 . 1 . . . B 15 GLN CG . 19602 3
156 . 1 1 17 17 LYS H H 1 8.742 0.006 . 1 . . . B 16 LYS H . 19602 3
157 . 1 1 17 17 LYS HA H 1 4.252 0.004 . 1 . . . B 16 LYS HA . 19602 3
158 . 1 1 17 17 LYS HB2 H 1 1.839 0.009 . 2 . . . B 16 LYS HB2 . 19602 3
159 . 1 1 17 17 LYS HB3 H 1 1.792 0.010 . 2 . . . B 16 LYS HB3 . 19602 3
160 . 1 1 17 17 LYS HG2 H 1 1.492 0.004 . 2 . . . B 16 LYS HG2 . 19602 3
161 . 1 1 17 17 LYS HG3 H 1 1.443 0.005 . 2 . . . B 16 LYS HG3 . 19602 3
162 . 1 1 17 17 LYS HD2 H 1 1.692 0.006 . 2 . . . B 16 LYS HD2 . 19602 3
163 . 1 1 17 17 LYS HD3 H 1 1.692 0.006 . 2 . . . B 16 LYS HD3 . 19602 3
164 . 1 1 17 17 LYS HE2 H 1 2.999 0.004 . 2 . . . B 16 LYS HE2 . 19602 3
165 . 1 1 17 17 LYS HE3 H 1 2.999 0.004 . 2 . . . B 16 LYS HE3 . 19602 3
166 . 1 1 17 17 LYS CA C 13 56.293 0.024 . 1 . . . B 16 LYS CA . 19602 3
167 . 1 1 17 17 LYS CB C 13 32.944 0.024 . 1 . . . B 16 LYS CB . 19602 3
168 . 1 1 17 17 LYS CG C 13 24.848 0.020 . 1 . . . B 16 LYS CG . 19602 3
169 . 1 1 17 17 LYS CD C 13 28.891 0.020 . 1 . . . B 16 LYS CD . 19602 3
170 . 1 1 17 17 LYS CE C 13 41.734 0.020 . 1 . . . B 16 LYS CE . 19602 3
171 . 1 1 17 17 LYS N N 15 123.83 0.020 . 1 . . . B 16 LYS N . 19602 3
172 . 1 1 18 18 NH2 HN1 H 1 7.833 0.002 . 2 . . . B 17 NH2 HN1 . 19602 3
173 . 1 1 18 18 NH2 HN2 H 1 7.288 0.004 . 2 . . . B 17 NH2 HN2 . 19602 3
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