###################################
# 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 51705
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'Histone H3 in 16-mer nucleosome arrays with 60bp linker DNA'
_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 (H)CANH' . . . 51705 1
2 '3D (H)CONH' . . . 51705 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 . . 51705 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 45 45 GLY H H 1 9.440 0.00 . . . . . . . 44 GLY HN . 51705 1
2 . 1 . 1 45 45 GLY C C 13 174.457 0.00 . . . . . . . 44 GLY C . 51705 1
3 . 1 . 1 45 45 GLY CA C 13 45.777 0.00 . . . . . . . 44 GLY CA . 51705 1
4 . 1 . 1 45 45 GLY N N 15 119.442 0.00 . . . . . . . 44 GLY N . 51705 1
5 . 1 . 1 46 46 THR H H 1 8.590 0.00 . . . . . . . 45 THR HN . 51705 1
6 . 1 . 1 46 46 THR C C 13 177.391 0.00 . . . . . . . 45 THR C . 51705 1
7 . 1 . 1 46 46 THR CA C 13 66.226 0.02 . . . . . . . 45 THR CA . 51705 1
8 . 1 . 1 46 46 THR N N 15 119.858 0.07 . . . . . . . 45 THR N . 51705 1
9 . 1 . 1 47 47 VAL H H 1 8.447 0.00 . . . . . . . 46 VAL HN . 51705 1
10 . 1 . 1 47 47 VAL CA C 13 66.295 0.00 . . . . . . . 46 VAL CA . 51705 1
11 . 1 . 1 47 47 VAL N N 15 124.331 0.09 . . . . . . . 46 VAL N . 51705 1
12 . 1 . 1 48 48 ALA H H 1 7.836 0.00 . . . . . . . 47 ALA HN . 51705 1
13 . 1 . 1 48 48 ALA C C 13 179.715 0.00 . . . . . . . 47 ALA C . 51705 1
14 . 1 . 1 48 48 ALA CA C 13 55.927 0.00 . . . . . . . 47 ALA CA . 51705 1
15 . 1 . 1 48 48 ALA N N 15 124.836 0.00 . . . . . . . 47 ALA N . 51705 1
16 . 1 . 1 49 49 LEU H H 1 7.673 0.00 . . . . . . . 48 LEU HN . 51705 1
17 . 1 . 1 49 49 LEU C C 13 178.711 0.00 . . . . . . . 48 LEU C . 51705 1
18 . 1 . 1 49 49 LEU CA C 13 58.408 0.00 . . . . . . . 48 LEU CA . 51705 1
19 . 1 . 1 49 49 LEU N N 15 115.154 0.09 . . . . . . . 48 LEU N . 51705 1
20 . 1 . 1 50 50 ARG H H 1 7.163 0.00 . . . . . . . 49 ARG HN . 51705 1
21 . 1 . 1 50 50 ARG C C 13 180.143 0.00 . . . . . . . 49 ARG C . 51705 1
22 . 1 . 1 50 50 ARG CA C 13 60.023 0.05 . . . . . . . 49 ARG CA . 51705 1
23 . 1 . 1 50 50 ARG N N 15 119.837 0.24 . . . . . . . 49 ARG N . 51705 1
24 . 1 . 1 51 51 GLU H H 1 8.701 0.00 . . . . . . . 50 GLU HN . 51705 1
25 . 1 . 1 51 51 GLU C C 13 178.476 0.00 . . . . . . . 50 GLU C . 51705 1
26 . 1 . 1 51 51 GLU CA C 13 59.535 0.02 . . . . . . . 50 GLU CA . 51705 1
27 . 1 . 1 51 51 GLU N N 15 120.177 0.02 . . . . . . . 50 GLU N . 51705 1
28 . 1 . 1 52 52 ILE H H 1 8.288 0.00 . . . . . . . 51 ILE HN . 51705 1
29 . 1 . 1 52 52 ILE C C 13 177.608 0.00 . . . . . . . 51 ILE C . 51705 1
30 . 1 . 1 52 52 ILE CA C 13 66.366 0.02 . . . . . . . 51 ILE CA . 51705 1
31 . 1 . 1 52 52 ILE N N 15 121.382 0.07 . . . . . . . 51 ILE N . 51705 1
32 . 1 . 1 53 53 ARG H H 1 7.620 0.00 . . . . . . . 52 ARG HN . 51705 1
33 . 1 . 1 53 53 ARG C C 13 179.620 0.00 . . . . . . . 52 ARG C . 51705 1
34 . 1 . 1 53 53 ARG CA C 13 59.359 0.01 . . . . . . . 52 ARG CA . 51705 1
35 . 1 . 1 53 53 ARG N N 15 116.007 0.13 . . . . . . . 52 ARG N . 51705 1
36 . 1 . 1 54 54 ARG H H 1 7.908 0.00 . . . . . . . 53 ARG HN . 51705 1
37 . 1 . 1 54 54 ARG C C 13 179.702 0.00 . . . . . . . 53 ARG C . 51705 1
38 . 1 . 1 54 54 ARG CA C 13 59.212 0.02 . . . . . . . 53 ARG CA . 51705 1
39 . 1 . 1 54 54 ARG N N 15 118.512 0.05 . . . . . . . 53 ARG N . 51705 1
40 . 1 . 1 55 55 TYR H H 1 8.710 0.00 . . . . . . . 54 TYR HN . 51705 1
41 . 1 . 1 55 55 TYR C C 13 178.768 0.00 . . . . . . . 54 TYR C . 51705 1
42 . 1 . 1 55 55 TYR CA C 13 62.005 0.02 . . . . . . . 54 TYR CA . 51705 1
43 . 1 . 1 55 55 TYR N N 15 116.089 0.05 . . . . . . . 54 TYR N . 51705 1
44 . 1 . 1 56 56 GLN H H 1 8.648 0.00 . . . . . . . 55 GLN HN . 51705 1
45 . 1 . 1 56 56 GLN CA C 13 59.161 0.00 . . . . . . . 55 GLN CA . 51705 1
46 . 1 . 1 56 56 GLN N N 15 117.646 0.03 . . . . . . . 55 GLN N . 51705 1
47 . 1 . 1 57 57 LYS H H 1 7.129 0.00 . . . . . . . 56 LYS HN . 51705 1
48 . 1 . 1 57 57 LYS C C 13 175.673 0.00 . . . . . . . 56 LYS C . 51705 1
49 . 1 . 1 57 57 LYS CA C 13 57.232 0.00 . . . . . . . 56 LYS CA . 51705 1
50 . 1 . 1 57 57 LYS N N 15 118.390 0.00 . . . . . . . 56 LYS N . 51705 1
51 . 1 . 1 58 58 SER H H 1 7.221 0.00 . . . . . . . 57 SER HN . 51705 1
52 . 1 . 1 58 58 SER C C 13 174.323 0.00 . . . . . . . 57 SER C . 51705 1
53 . 1 . 1 58 58 SER CA C 13 56.755 0.03 . . . . . . . 57 SER CA . 51705 1
54 . 1 . 1 58 58 SER N N 15 113.086 0.08 . . . . . . . 57 SER N . 51705 1
55 . 1 . 1 59 59 THR H H 1 8.548 0.00 . . . . . . . 58 THR HN . 51705 1
56 . 1 . 1 59 59 THR C C 13 174.448 0.00 . . . . . . . 58 THR C . 51705 1
57 . 1 . 1 59 59 THR CA C 13 61.130 0.01 . . . . . . . 58 THR CA . 51705 1
58 . 1 . 1 59 59 THR N N 15 108.065 0.06 . . . . . . . 58 THR N . 51705 1
59 . 1 . 1 60 60 GLU H H 1 8.631 0.00 . . . . . . . 59 GLU HN . 51705 1
60 . 1 . 1 60 60 GLU C C 13 175.984 0.00 . . . . . . . 59 GLU C . 51705 1
61 . 1 . 1 60 60 GLU CA C 13 56.383 0.00 . . . . . . . 59 GLU CA . 51705 1
62 . 1 . 1 60 60 GLU N N 15 124.383 0.04 . . . . . . . 59 GLU N . 51705 1
63 . 1 . 1 61 61 LEU H H 1 8.255 0.00 . . . . . . . 60 LEU HN . 51705 1
64 . 1 . 1 61 61 LEU C C 13 178.453 0.00 . . . . . . . 60 LEU C . 51705 1
65 . 1 . 1 61 61 LEU CA C 13 55.450 0.00 . . . . . . . 60 LEU CA . 51705 1
66 . 1 . 1 61 61 LEU N N 15 121.952 0.07 . . . . . . . 60 LEU N . 51705 1
67 . 1 . 1 62 62 LEU H H 1 12.083 0.00 . . . . . . . 61 LEU HN . 51705 1
68 . 1 . 1 62 62 LEU C C 13 178.311 0.00 . . . . . . . 61 LEU C . 51705 1
69 . 1 . 1 62 62 LEU N N 15 129.269 0.00 . . . . . . . 61 LEU N . 51705 1
70 . 1 . 1 63 63 ILE H H 1 9.332 0.00 . . . . . . . 62 ILE HN . 51705 1
71 . 1 . 1 63 63 ILE C C 13 177.429 0.00 . . . . . . . 62 ILE C . 51705 1
72 . 1 . 1 63 63 ILE CA C 13 61.262 0.00 . . . . . . . 62 ILE CA . 51705 1
73 . 1 . 1 63 63 ILE N N 15 124.278 0.10 . . . . . . . 62 ILE N . 51705 1
74 . 1 . 1 64 64 ARG H H 1 8.176 0.00 . . . . . . . 63 ARG HN . 51705 1
75 . 1 . 1 64 64 ARG C C 13 176.701 0.00 . . . . . . . 63 ARG C . 51705 1
76 . 1 . 1 64 64 ARG CA C 13 57.710 0.00 . . . . . . . 63 ARG CA . 51705 1
77 . 1 . 1 64 64 ARG N N 15 126.637 0.16 . . . . . . . 63 ARG N . 51705 1
78 . 1 . 1 65 65 LYS H H 1 8.627 0.00 . . . . . . . 64 LYS HN . 51705 1
79 . 1 . 1 65 65 LYS C C 13 180.651 0.00 . . . . . . . 64 LYS C . 51705 1
80 . 1 . 1 65 65 LYS CA C 13 61.445 0.00 . . . . . . . 64 LYS CA . 51705 1
81 . 1 . 1 65 65 LYS N N 15 124.365 0.14 . . . . . . . 64 LYS N . 51705 1
82 . 1 . 1 66 66 LEU H H 1 9.853 0.00 . . . . . . . 65 LEU HN . 51705 1
83 . 1 . 1 66 66 LEU CA C 13 59.767 0.02 . . . . . . . 65 LEU CA . 51705 1
84 . 1 . 1 66 66 LEU N N 15 122.482 0.04 . . . . . . . 65 LEU N . 51705 1
85 . 1 . 1 67 67 PRO C C 13 179.222 0.00 . . . . . . . 66 PRO C . 51705 1
86 . 1 . 1 68 68 PHE H H 1 7.280 0.00 . . . . . . . 67 PHE HN . 51705 1
87 . 1 . 1 68 68 PHE C C 13 175.969 0.00 . . . . . . . 67 PHE C . 51705 1
88 . 1 . 1 68 68 PHE CA C 13 63.148 0.02 . . . . . . . 67 PHE CA . 51705 1
89 . 1 . 1 68 68 PHE N N 15 118.131 0.06 . . . . . . . 67 PHE N . 51705 1
90 . 1 . 1 69 69 GLN H H 1 8.596 0.00 . . . . . . . 68 GLN HN . 51705 1
91 . 1 . 1 69 69 GLN CA C 13 59.630 0.00 . . . . . . . 68 GLN CA . 51705 1
92 . 1 . 1 69 69 GLN N N 15 119.306 0.05 . . . . . . . 68 GLN N . 51705 1
93 . 1 . 1 70 70 ARG H H 1 8.216 0.00 . . . . . . . 69 ARG HN . 51705 1
94 . 1 . 1 70 70 ARG CA C 13 60.368 0.02 . . . . . . . 69 ARG CA . 51705 1
95 . 1 . 1 70 70 ARG N N 15 116.892 0.01 . . . . . . . 69 ARG N . 51705 1
96 . 1 . 1 71 71 LEU H H 1 7.330 0.00 . . . . . . . 70 LEU HN . 51705 1
97 . 1 . 1 71 71 LEU C C 13 177.495 0.29 . . . . . . . 70 LEU C . 51705 1
98 . 1 . 1 71 71 LEU CA C 13 57.873 0.00 . . . . . . . 70 LEU CA . 51705 1
99 . 1 . 1 71 71 LEU N N 15 119.936 0.00 . . . . . . . 70 LEU N . 51705 1
100 . 1 . 1 72 72 VAL H H 1 7.713 0.00 . . . . . . . 71 VAL HN . 51705 1
101 . 1 . 1 72 72 VAL C C 13 177.159 0.00 . . . . . . . 71 VAL C . 51705 1
102 . 1 . 1 72 72 VAL CA C 13 66.463 0.02 . . . . . . . 71 VAL CA . 51705 1
103 . 1 . 1 72 72 VAL N N 15 117.616 0.42 . . . . . . . 71 VAL N . 51705 1
104 . 1 . 1 73 73 ARG H H 1 7.632 0.00 . . . . . . . 72 ARG HN . 51705 1
105 . 1 . 1 73 73 ARG CA C 13 59.440 0.00 . . . . . . . 72 ARG CA . 51705 1
106 . 1 . 1 73 73 ARG N N 15 116.399 0.12 . . . . . . . 72 ARG N . 51705 1
107 . 1 . 1 74 74 GLU C C 13 178.853 0.00 . . . . . . . 73 GLU C . 51705 1
108 . 1 . 1 75 75 ILE H H 1 8.149 0.00 . . . . . . . 74 ILE HN . 51705 1
109 . 1 . 1 75 75 ILE C C 13 178.416 0.00 . . . . . . . 74 ILE C . 51705 1
110 . 1 . 1 75 75 ILE CA C 13 64.479 0.00 . . . . . . . 74 ILE CA . 51705 1
111 . 1 . 1 75 75 ILE N N 15 120.530 0.00 . . . . . . . 74 ILE N . 51705 1
112 . 1 . 1 76 76 ALA H H 1 8.358 0.00 . . . . . . . 75 ALA HN . 51705 1
113 . 1 . 1 76 76 ALA C C 13 178.778 0.00 . . . . . . . 75 ALA C . 51705 1
114 . 1 . 1 76 76 ALA CA C 13 55.451 0.00 . . . . . . . 75 ALA CA . 51705 1
115 . 1 . 1 76 76 ALA N N 15 119.254 0.22 . . . . . . . 75 ALA N . 51705 1
116 . 1 . 1 77 77 GLN H H 1 7.511 0.00 . . . . . . . 76 GLN HN . 51705 1
117 . 1 . 1 77 77 GLN C C 13 176.715 0.00 . . . . . . . 76 GLN C . 51705 1
118 . 1 . 1 77 77 GLN N N 15 114.938 0.02 . . . . . . . 76 GLN N . 51705 1
119 . 1 . 1 78 78 ASP H H 1 7.256 0.00 . . . . . . . 77 ASP HN . 51705 1
120 . 1 . 1 78 78 ASP C C 13 176.406 0.00 . . . . . . . 77 ASP C . 51705 1
121 . 1 . 1 78 78 ASP CA C 13 55.668 0.00 . . . . . . . 77 ASP CA . 51705 1
122 . 1 . 1 78 78 ASP N N 15 116.902 0.05 . . . . . . . 77 ASP N . 51705 1
123 . 1 . 1 79 79 PHE N N 15 117.841 0.00 . . . . . . . 78 PHE N . 51705 1
124 . 1 . 1 84 84 ARG H H 1 8.249 0.00 . . . . . . . 83 ARG HN . 51705 1
125 . 1 . 1 84 84 ARG C C 13 174.660 0.00 . . . . . . . 83 ARG C . 51705 1
126 . 1 . 1 84 84 ARG CA C 13 54.636 0.00 . . . . . . . 83 ARG CA . 51705 1
127 . 1 . 1 84 84 ARG N N 15 121.181 0.00 . . . . . . . 83 ARG N . 51705 1
128 . 1 . 1 85 85 PHE H H 1 9.004 0.00 . . . . . . . 84 PHE HN . 51705 1
129 . 1 . 1 85 85 PHE C C 13 176.123 0.00 . . . . . . . 84 PHE C . 51705 1
130 . 1 . 1 85 85 PHE CA C 13 57.058 0.00 . . . . . . . 84 PHE CA . 51705 1
131 . 1 . 1 85 85 PHE N N 15 119.075 0.08 . . . . . . . 84 PHE N . 51705 1
132 . 1 . 1 86 86 GLN H H 1 8.294 0.00 . . . . . . . 85 GLN HN . 51705 1
133 . 1 . 1 86 86 GLN C C 13 179.187 0.00 . . . . . . . 85 GLN C . 51705 1
134 . 1 . 1 86 86 GLN CA C 13 56.418 0.02 . . . . . . . 85 GLN CA . 51705 1
135 . 1 . 1 86 86 GLN N N 15 119.577 0.04 . . . . . . . 85 GLN N . 51705 1
136 . 1 . 1 87 87 SER H H 1 9.501 0.00 . . . . . . . 86 SER HN . 51705 1
137 . 1 . 1 87 87 SER CA C 13 62.232 0.00 . . . . . . . 86 SER CA . 51705 1
138 . 1 . 1 87 87 SER N N 15 123.988 0.11 . . . . . . . 86 SER N . 51705 1
139 . 1 . 1 88 88 SER H H 1 8.724 0.00 . . . . . . . 87 SER HN . 51705 1
140 . 1 . 1 88 88 SER C C 13 176.118 0.00 . . . . . . . 87 SER C . 51705 1
141 . 1 . 1 88 88 SER CA C 13 60.850 0.02 . . . . . . . 87 SER CA . 51705 1
142 . 1 . 1 88 88 SER N N 15 115.108 0.01 . . . . . . . 87 SER N . 51705 1
143 . 1 . 1 89 89 ALA H H 1 7.385 0.00 . . . . . . . 88 ALA HN . 51705 1
144 . 1 . 1 89 89 ALA C C 13 179.069 0.00 . . . . . . . 88 ALA C . 51705 1
145 . 1 . 1 89 89 ALA CA C 13 55.559 0.03 . . . . . . . 88 ALA CA . 51705 1
146 . 1 . 1 89 89 ALA N N 15 123.334 0.08 . . . . . . . 88 ALA N . 51705 1
147 . 1 . 1 90 90 VAL H H 1 7.204 0.00 . . . . . . . 89 VAL HN . 51705 1
148 . 1 . 1 90 90 VAL CA C 13 66.954 0.02 . . . . . . . 89 VAL CA . 51705 1
149 . 1 . 1 90 90 VAL N N 15 116.211 0.03 . . . . . . . 89 VAL N . 51705 1
150 . 1 . 1 91 91 MET H H 1 7.653 0.00 . . . . . . . 90 MET HN . 51705 1
151 . 1 . 1 91 91 MET C C 13 177.949 0.00 . . . . . . . 90 MET C . 51705 1
152 . 1 . 1 91 91 MET CA C 13 57.629 0.00 . . . . . . . 90 MET CA . 51705 1
153 . 1 . 1 91 91 MET N N 15 117.748 0.00 . . . . . . . 90 MET N . 51705 1
154 . 1 . 1 92 92 ALA H H 1 7.997 0.00 . . . . . . . 91 ALA HN . 51705 1
155 . 1 . 1 92 92 ALA C C 13 179.256 0.00 . . . . . . . 91 ALA C . 51705 1
156 . 1 . 1 92 92 ALA CA C 13 55.240 0.02 . . . . . . . 91 ALA CA . 51705 1
157 . 1 . 1 92 92 ALA N N 15 122.838 0.04 . . . . . . . 91 ALA N . 51705 1
158 . 1 . 1 93 93 LEU H H 1 7.703 0.00 . . . . . . . 92 LEU HN . 51705 1
159 . 1 . 1 93 93 LEU C C 13 179.823 0.00 . . . . . . . 92 LEU C . 51705 1
160 . 1 . 1 93 93 LEU CA C 13 57.903 0.00 . . . . . . . 92 LEU CA . 51705 1
161 . 1 . 1 93 93 LEU N N 15 115.998 0.08 . . . . . . . 92 LEU N . 51705 1
162 . 1 . 1 94 94 GLN H H 1 8.801 0.00 . . . . . . . 93 GLN HN . 51705 1
163 . 1 . 1 94 94 GLN CA C 13 61.008 0.02 . . . . . . . 93 GLN CA . 51705 1
164 . 1 . 1 94 94 GLN N N 15 125.768 0.05 . . . . . . . 93 GLN N . 51705 1
165 . 1 . 1 95 95 GLU H H 1 8.826 0.00 . . . . . . . 94 GLU HN . 51705 1
166 . 1 . 1 95 95 GLU C C 13 180.605 0.00 . . . . . . . 94 GLU C . 51705 1
167 . 1 . 1 95 95 GLU CA C 13 59.733 0.00 . . . . . . . 94 GLU CA . 51705 1
168 . 1 . 1 95 95 GLU N N 15 119.215 0.00 . . . . . . . 94 GLU N . 51705 1
169 . 1 . 1 96 96 ALA H H 1 8.361 0.00 . . . . . . . 95 ALA HN . 51705 1
170 . 1 . 1 96 96 ALA C C 13 180.519 0.00 . . . . . . . 95 ALA C . 51705 1
171 . 1 . 1 96 96 ALA CA C 13 55.465 0.00 . . . . . . . 95 ALA CA . 51705 1
172 . 1 . 1 96 96 ALA N N 15 119.443 0.03 . . . . . . . 95 ALA N . 51705 1
173 . 1 . 1 97 97 SER H H 1 8.485 0.00 . . . . . . . 96 SER HN . 51705 1
174 . 1 . 1 97 97 SER C C 13 175.753 0.00 . . . . . . . 96 SER C . 51705 1
175 . 1 . 1 97 97 SER CA C 13 63.001 0.02 . . . . . . . 96 SER CA . 51705 1
176 . 1 . 1 97 97 SER N N 15 115.636 0.05 . . . . . . . 96 SER N . 51705 1
177 . 1 . 1 98 98 GLU H H 1 8.643 0.00 . . . . . . . 97 GLU HN . 51705 1
178 . 1 . 1 98 98 GLU CA C 13 62.186 0.02 . . . . . . . 97 GLU CA . 51705 1
179 . 1 . 1 98 98 GLU N N 15 121.410 0.05 . . . . . . . 97 GLU N . 51705 1
180 . 1 . 1 99 99 ALA H H 1 7.516 0.00 . . . . . . . 98 ALA HN . 51705 1
181 . 1 . 1 99 99 ALA CA C 13 55.267 0.02 . . . . . . . 98 ALA CA . 51705 1
182 . 1 . 1 99 99 ALA N N 15 119.393 0.03 . . . . . . . 98 ALA N . 51705 1
183 . 1 . 1 100 100 TYR H H 1 7.740 0.00 . . . . . . . 99 TYR HN . 51705 1
184 . 1 . 1 100 100 TYR C C 13 177.611 0.00 . . . . . . . 99 TYR C . 51705 1
185 . 1 . 1 100 100 TYR CA C 13 60.471 0.03 . . . . . . . 99 TYR CA . 51705 1
186 . 1 . 1 100 100 TYR N N 15 119.135 0.01 . . . . . . . 99 TYR N . 51705 1
187 . 1 . 1 101 101 LEU H H 1 8.067 0.00 . . . . . . . 100 LEU HN . 51705 1
188 . 1 . 1 101 101 LEU C C 13 178.072 0.00 . . . . . . . 100 LEU C . 51705 1
189 . 1 . 1 101 101 LEU CA C 13 57.522 0.00 . . . . . . . 100 LEU CA . 51705 1
190 . 1 . 1 101 101 LEU N N 15 119.232 0.06 . . . . . . . 100 LEU N . 51705 1
191 . 1 . 1 102 102 VAL H H 1 8.670 0.01 . . . . . . . 101 VAL HN . 51705 1
192 . 1 . 1 102 102 VAL CA C 13 67.898 0.00 . . . . . . . 101 VAL CA . 51705 1
193 . 1 . 1 102 102 VAL N N 15 119.579 0.07 . . . . . . . 101 VAL N . 51705 1
194 . 1 . 1 103 103 ALA H H 1 7.355 0.00 . . . . . . . 102 ALA HN . 51705 1
195 . 1 . 1 103 103 ALA C C 13 180.273 0.00 . . . . . . . 102 ALA C . 51705 1
196 . 1 . 1 103 103 ALA CA C 13 54.673 0.02 . . . . . . . 102 ALA CA . 51705 1
197 . 1 . 1 103 103 ALA N N 15 120.191 0.01 . . . . . . . 102 ALA N . 51705 1
198 . 1 . 1 104 104 LEU H H 1 7.893 0.00 . . . . . . . 103 LEU HN . 51705 1
199 . 1 . 1 104 104 LEU C C 13 181.202 0.00 . . . . . . . 103 LEU C . 51705 1
200 . 1 . 1 104 104 LEU CA C 13 57.653 0.00 . . . . . . . 103 LEU CA . 51705 1
201 . 1 . 1 104 104 LEU N N 15 120.441 0.10 . . . . . . . 103 LEU N . 51705 1
202 . 1 . 1 105 105 PHE H H 1 9.079 0.00 . . . . . . . 104 PHE HN . 51705 1
203 . 1 . 1 105 105 PHE C C 13 177.732 0.00 . . . . . . . 104 PHE C . 51705 1
204 . 1 . 1 105 105 PHE CA C 13 62.442 0.00 . . . . . . . 104 PHE CA . 51705 1
205 . 1 . 1 105 105 PHE N N 15 123.934 0.06 . . . . . . . 104 PHE N . 51705 1
206 . 1 . 1 106 106 GLU H H 1 8.277 0.00 . . . . . . . 105 GLU HN . 51705 1
207 . 1 . 1 106 106 GLU C C 13 179.401 0.00 . . . . . . . 105 GLU C . 51705 1
208 . 1 . 1 106 106 GLU CA C 13 59.891 0.02 . . . . . . . 105 GLU CA . 51705 1
209 . 1 . 1 106 106 GLU N N 15 121.592 0.08 . . . . . . . 105 GLU N . 51705 1
210 . 1 . 1 107 107 ASP H H 1 7.615 0.00 . . . . . . . 106 ASP HN . 51705 1
211 . 1 . 1 107 107 ASP C C 13 178.346 0.00 . . . . . . . 106 ASP C . 51705 1
212 . 1 . 1 107 107 ASP CA C 13 57.960 0.00 . . . . . . . 106 ASP CA . 51705 1
213 . 1 . 1 107 107 ASP N N 15 120.849 0.18 . . . . . . . 106 ASP N . 51705 1
214 . 1 . 1 108 108 THR H H 1 8.776 0.00 . . . . . . . 107 THR HN . 51705 1
215 . 1 . 1 108 108 THR C C 13 176.422 0.00 . . . . . . . 107 THR C . 51705 1
216 . 1 . 1 108 108 THR N N 15 119.238 0.00 . . . . . . . 107 THR N . 51705 1
217 . 1 . 1 109 109 ASN H H 1 8.502 0.00 . . . . . . . 108 ASN HN . 51705 1
218 . 1 . 1 109 109 ASN C C 13 177.677 0.00 . . . . . . . 108 ASN C . 51705 1
219 . 1 . 1 109 109 ASN N N 15 121.791 0.00 . . . . . . . 108 ASN N . 51705 1
220 . 1 . 1 110 110 LEU H H 1 7.509 0.00 . . . . . . . 109 LEU HN . 51705 1
221 . 1 . 1 110 110 LEU C C 13 181.071 0.00 . . . . . . . 109 LEU C . 51705 1
222 . 1 . 1 110 110 LEU CA C 13 58.144 0.00 . . . . . . . 109 LEU CA . 51705 1
223 . 1 . 1 110 110 LEU N N 15 114.757 0.11 . . . . . . . 109 LEU N . 51705 1
224 . 1 . 1 111 111 CYS H H 1 7.674 0.00 . . . . . . . 110 CYS HN . 51705 1
225 . 1 . 1 111 111 CYS C C 13 176.110 0.00 . . . . . . . 110 CYS C . 51705 1
226 . 1 . 1 111 111 CYS CA C 13 64.648 0.03 . . . . . . . 110 CYS CA . 51705 1
227 . 1 . 1 111 111 CYS N N 15 118.831 0.06 . . . . . . . 110 CYS N . 51705 1
228 . 1 . 1 112 112 ALA H H 1 8.041 0.00 . . . . . . . 111 ALA HN . 51705 1
229 . 1 . 1 112 112 ALA C C 13 179.958 0.00 . . . . . . . 111 ALA C . 51705 1
230 . 1 . 1 112 112 ALA CA C 13 56.114 0.02 . . . . . . . 111 ALA CA . 51705 1
231 . 1 . 1 112 112 ALA N N 15 125.950 0.06 . . . . . . . 111 ALA N . 51705 1
232 . 1 . 1 113 113 ILE H H 1 8.278 0.00 . . . . . . . 112 ILE HN . 51705 1
233 . 1 . 1 113 113 ILE C C 13 181.632 0.00 . . . . . . . 112 ILE C . 51705 1
234 . 1 . 1 113 113 ILE CA C 13 64.469 0.00 . . . . . . . 112 ILE CA . 51705 1
235 . 1 . 1 113 113 ILE N N 15 119.267 0.13 . . . . . . . 112 ILE N . 51705 1
236 . 1 . 1 114 114 HIS H H 1 8.244 0.04 . . . . . . . 113 HIS HN . 51705 1
237 . 1 . 1 114 114 HIS C C 13 175.673 0.00 . . . . . . . 113 HIS C . 51705 1
238 . 1 . 1 114 114 HIS CA C 13 59.858 0.02 . . . . . . . 113 HIS CA . 51705 1
239 . 1 . 1 114 114 HIS N N 15 123.746 0.03 . . . . . . . 113 HIS N . 51705 1
240 . 1 . 1 115 115 ALA H H 1 7.256 0.00 . . . . . . . 114 ALA HN . 51705 1
241 . 1 . 1 115 115 ALA C C 13 175.138 0.00 . . . . . . . 114 ALA C . 51705 1
242 . 1 . 1 115 115 ALA CA C 13 51.184 0.02 . . . . . . . 114 ALA CA . 51705 1
243 . 1 . 1 115 115 ALA N N 15 118.020 0.07 . . . . . . . 114 ALA N . 51705 1
244 . 1 . 1 116 116 LYS H H 1 8.193 0.00 . . . . . . . 115 LYS HN . 51705 1
245 . 1 . 1 116 116 LYS C C 13 175.296 0.00 . . . . . . . 115 LYS C . 51705 1
246 . 1 . 1 116 116 LYS CA C 13 57.213 0.02 . . . . . . . 115 LYS CA . 51705 1
247 . 1 . 1 116 116 LYS N N 15 113.876 0.05 . . . . . . . 115 LYS N . 51705 1
248 . 1 . 1 117 117 ARG H H 1 7.922 0.00 . . . . . . . 116 ARG HN . 51705 1
249 . 1 . 1 117 117 ARG C C 13 175.497 0.00 . . . . . . . 116 ARG C . 51705 1
250 . 1 . 1 117 117 ARG CA C 13 55.162 0.04 . . . . . . . 116 ARG CA . 51705 1
251 . 1 . 1 117 117 ARG N N 15 118.870 0.10 . . . . . . . 116 ARG N . 51705 1
252 . 1 . 1 118 118 VAL H H 1 8.099 0.00 . . . . . . . 117 VAL HN . 51705 1
253 . 1 . 1 118 118 VAL C C 13 173.915 0.00 . . . . . . . 117 VAL C . 51705 1
254 . 1 . 1 118 118 VAL CA C 13 60.795 0.00 . . . . . . . 117 VAL CA . 51705 1
255 . 1 . 1 118 118 VAL N N 15 108.734 0.04 . . . . . . . 117 VAL N . 51705 1
256 . 1 . 1 119 119 THR H H 1 7.536 0.00 . . . . . . . 118 THR HN . 51705 1
257 . 1 . 1 119 119 THR C C 13 174.614 0.00 . . . . . . . 118 THR C . 51705 1
258 . 1 . 1 119 119 THR CA C 13 61.186 0.02 . . . . . . . 118 THR CA . 51705 1
259 . 1 . 1 119 119 THR N N 15 119.730 0.07 . . . . . . . 118 THR N . 51705 1
260 . 1 . 1 120 120 ILE H H 1 7.920 0.00 . . . . . . . 119 ILE HN . 51705 1
261 . 1 . 1 120 120 ILE C C 13 175.360 0.00 . . . . . . . 119 ILE C . 51705 1
262 . 1 . 1 120 120 ILE CA C 13 61.028 0.02 . . . . . . . 119 ILE CA . 51705 1
263 . 1 . 1 120 120 ILE N N 15 117.601 0.07 . . . . . . . 119 ILE N . 51705 1
264 . 1 . 1 121 121 MET H H 1 10.021 0.00 . . . . . . . 120 MET HN . 51705 1
265 . 1 . 1 121 121 MET CA C 13 54.269 0.02 . . . . . . . 120 MET CA . 51705 1
266 . 1 . 1 121 121 MET N N 15 122.763 0.08 . . . . . . . 120 MET N . 51705 1
267 . 1 . 1 122 122 PRO C C 13 177.514 0.00 . . . . . . . 121 PRO C . 51705 1
268 . 1 . 1 123 123 LYS H H 1 8.632 0.00 . . . . . . . 122 LYS HN . 51705 1
269 . 1 . 1 123 123 LYS C C 13 178.512 0.00 . . . . . . . 122 LYS C . 51705 1
270 . 1 . 1 123 123 LYS CA C 13 58.691 0.02 . . . . . . . 122 LYS CA . 51705 1
271 . 1 . 1 123 123 LYS N N 15 112.659 0.09 . . . . . . . 122 LYS N . 51705 1
272 . 1 . 1 124 124 ASP H H 1 8.030 0.00 . . . . . . . 123 ASP HN . 51705 1
273 . 1 . 1 124 124 ASP C C 13 176.737 0.00 . . . . . . . 123 ASP C . 51705 1
274 . 1 . 1 124 124 ASP CA C 13 58.427 0.00 . . . . . . . 123 ASP CA . 51705 1
275 . 1 . 1 124 124 ASP N N 15 122.118 0.04 . . . . . . . 123 ASP N . 51705 1
276 . 1 . 1 125 125 ILE H H 1 6.854 0.00 . . . . . . . 124 ILE HN . 51705 1
277 . 1 . 1 125 125 ILE CA C 13 64.415 0.00 . . . . . . . 124 ILE CA . 51705 1
278 . 1 . 1 125 125 ILE N N 15 119.450 0.05 . . . . . . . 124 ILE N . 51705 1
279 . 1 . 1 126 126 GLN H H 1 8.168 0.00 . . . . . . . 125 GLN HN . 51705 1
280 . 1 . 1 126 126 GLN C C 13 179.078 0.00 . . . . . . . 125 GLN C . 51705 1
281 . 1 . 1 126 126 GLN CA C 13 58.464 0.00 . . . . . . . 125 GLN CA . 51705 1
282 . 1 . 1 126 126 GLN N N 15 116.744 0.00 . . . . . . . 125 GLN N . 51705 1
283 . 1 . 1 127 127 LEU H H 1 7.653 0.00 . . . . . . . 126 LEU HN . 51705 1
284 . 1 . 1 127 127 LEU CA C 13 58.113 0.00 . . . . . . . 126 LEU CA . 51705 1
285 . 1 . 1 127 127 LEU N N 15 121.451 0.05 . . . . . . . 126 LEU N . 51705 1
286 . 1 . 1 128 128 ALA H H 1 7.826 0.00 . . . . . . . 127 ALA HN . 51705 1
287 . 1 . 1 128 128 ALA C C 13 179.938 0.00 . . . . . . . 127 ALA C . 51705 1
288 . 1 . 1 128 128 ALA CA C 13 55.828 0.02 . . . . . . . 127 ALA CA . 51705 1
289 . 1 . 1 128 128 ALA N N 15 120.203 0.01 . . . . . . . 127 ALA N . 51705 1
290 . 1 . 1 129 129 ARG H H 1 8.479 0.00 . . . . . . . 128 ARG HN . 51705 1
291 . 1 . 1 129 129 ARG C C 13 178.000 0.00 . . . . . . . 128 ARG C . 51705 1
292 . 1 . 1 129 129 ARG CA C 13 60.983 0.02 . . . . . . . 128 ARG CA . 51705 1
293 . 1 . 1 129 129 ARG N N 15 114.193 0.08 . . . . . . . 128 ARG N . 51705 1
294 . 1 . 1 130 130 ARG H H 1 7.954 0.00 . . . . . . . 129 ARG HN . 51705 1
295 . 1 . 1 130 130 ARG C C 13 180.311 0.00 . . . . . . . 129 ARG C . 51705 1
296 . 1 . 1 130 130 ARG CA C 13 58.719 0.03 . . . . . . . 129 ARG CA . 51705 1
297 . 1 . 1 130 130 ARG N N 15 120.745 0.09 . . . . . . . 129 ARG N . 51705 1
298 . 1 . 1 131 131 ILE H H 1 8.492 0.00 . . . . . . . 130 ILE HN . 51705 1
299 . 1 . 1 131 131 ILE CA C 13 59.947 4.37 . . . . . . . 130 ILE CA . 51705 1
300 . 1 . 1 131 131 ILE N N 15 121.734 0.13 . . . . . . . 130 ILE N . 51705 1
301 . 1 . 1 132 132 ARG H H 1 8.161 0.00 . . . . . . . 131 ARG HN . 51705 1
302 . 1 . 1 132 132 ARG CA C 13 58.387 0.00 . . . . . . . 131 ARG CA . 51705 1
303 . 1 . 1 132 132 ARG N N 15 117.747 0.00 . . . . . . . 131 ARG N . 51705 1
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