###################################
# 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 50910
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name B1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 50910 1
2 3DHNCACB . . . 50910 1
3 3DCBCACONH . . . 50910 1
4 3DHNHA . . . 50910 1
5 3DHNCO . . . 50910 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
2 $software_2 . . 50910 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 1 1 ALA C C 13 172.828 0 . 1 . . . . . 1 ALA C . 50910 1
2 . 1 . 1 1 1 ALA CA C 13 51.644 0 . 1 . . . . . 1 ALA CA . 50910 1
3 . 1 . 1 1 1 ALA CB C 13 19.373 0 . 1 . . . . . 1 ALA CB . 50910 1
4 . 1 . 1 2 2 THR H H 1 8.537 0.008 . 1 . . . . . 2 THR HN . 50910 1
5 . 1 . 1 2 2 THR HA H 1 4.042 0 . 1 . . . . . 2 THR HA . 50910 1
6 . 1 . 1 2 2 THR C C 13 174.056 0 . 1 . . . . . 2 THR C . 50910 1
7 . 1 . 1 2 2 THR CA C 13 62.812 0.008 . 1 . . . . . 2 THR CA . 50910 1
8 . 1 . 1 2 2 THR CB C 13 69.415 0.019 . 1 . . . . . 2 THR CB . 50910 1
9 . 1 . 1 2 2 THR N N 15 117.53 0 . 1 . . . . . 2 THR N . 50910 1
10 . 1 . 1 3 3 PHE H H 1 9.229 0.01 . 1 . . . . . 3 PHE HN . 50910 1
11 . 1 . 1 3 3 PHE HA H 1 5.352 0 . 1 . . . . . 3 PHE HA . 50910 1
12 . 1 . 1 3 3 PHE C C 13 174.329 0 . 1 . . . . . 3 PHE C . 50910 1
13 . 1 . 1 3 3 PHE CA C 13 56.758 0.074 . 1 . . . . . 3 PHE CA . 50910 1
14 . 1 . 1 3 3 PHE CB C 13 43.883 0.036 . 1 . . . . . 3 PHE CB . 50910 1
15 . 1 . 1 3 3 PHE N N 15 125.958 0 . 1 . . . . . 3 PHE N . 50910 1
16 . 1 . 1 4 4 LYS H H 1 9.158 0.012 . 1 . . . . . 4 LYS HN . 50910 1
17 . 1 . 1 4 4 LYS HA H 1 5.257 0 . 1 . . . . . 4 LYS HA . 50910 1
18 . 1 . 1 4 4 LYS C C 13 172.991 0 . 1 . . . . . 4 LYS C . 50910 1
19 . 1 . 1 4 4 LYS CA C 13 55.334 0.091 . 1 . . . . . 4 LYS CA . 50910 1
20 . 1 . 1 4 4 LYS CB C 13 35.747 0.046 . 1 . . . . . 4 LYS CB . 50910 1
21 . 1 . 1 4 4 LYS N N 15 122.418 0 . 1 . . . . . 4 LYS N . 50910 1
22 . 1 . 1 5 5 LEU H H 1 8.666 0.014 . 1 . . . . . 5 LEU HN . 50910 1
23 . 1 . 1 5 5 LEU HA H 1 4.929 0 . 1 . . . . . 5 LEU HA . 50910 1
24 . 1 . 1 5 5 LEU C C 13 174.548 0 . 1 . . . . . 5 LEU C . 50910 1
25 . 1 . 1 5 5 LEU CA C 13 52.896 0.063 . 1 . . . . . 5 LEU CA . 50910 1
26 . 1 . 1 5 5 LEU CB C 13 42.897 0.036 . 1 . . . . . 5 LEU CB . 50910 1
27 . 1 . 1 5 5 LEU N N 15 126.507 0 . 1 . . . . . 5 LEU N . 50910 1
28 . 1 . 1 6 6 VAL H H 1 9.105 0.013 . 1 . . . . . 6 VAL HN . 50910 1
29 . 1 . 1 6 6 VAL HA H 1 4.274 0 . 1 . . . . . 6 VAL HA . 50910 1
30 . 1 . 1 6 6 VAL C C 13 174.602 0 . 1 . . . . . 6 VAL C . 50910 1
31 . 1 . 1 6 6 VAL CA C 13 62.128 0.019 . 1 . . . . . 6 VAL CA . 50910 1
32 . 1 . 1 6 6 VAL CB C 13 32.651 0.129 . 1 . . . . . 6 VAL CB . 50910 1
33 . 1 . 1 6 6 VAL N N 15 127.214 0 . 1 . . . . . 6 VAL N . 50910 1
34 . 1 . 1 7 7 LEU H H 1 8.723 0.012 . 1 . . . . . 7 LEU HN . 50910 1
35 . 1 . 1 7 7 LEU HA H 1 4.56 0 . 1 . . . . . 7 LEU HA . 50910 1
36 . 1 . 1 7 7 LEU C C 13 175.449 0 . 1 . . . . . 7 LEU C . 50910 1
37 . 1 . 1 7 7 LEU CA C 13 54.567 0.036 . 1 . . . . . 7 LEU CA . 50910 1
38 . 1 . 1 7 7 LEU CB C 13 42.075 0.019 . 1 . . . . . 7 LEU CB . 50910 1
39 . 1 . 1 7 7 LEU N N 15 125.661 0 . 1 . . . . . 7 LEU N . 50910 1
40 . 1 . 1 8 8 ASN H H 1 8.935 0.01 . 1 . . . . . 8 ASN HN . 50910 1
41 . 1 . 1 8 8 ASN HA H 1 5.202 0 . 1 . . . . . 8 ASN HA . 50910 1
42 . 1 . 1 8 8 ASN C C 13 175.394 0 . 1 . . . . . 8 ASN C . 50910 1
43 . 1 . 1 8 8 ASN CA C 13 51.499 0.2 . 1 . . . . . 8 ASN CA . 50910 1
44 . 1 . 1 8 8 ASN CB C 13 38.788 0.019 . 1 . . . . . 8 ASN CB . 50910 1
45 . 1 . 1 8 8 ASN N N 15 125.478 0 . 1 . . . . . 8 ASN N . 50910 1
46 . 1 . 1 9 9 GLY H H 1 7.941 0.012 . 1 . . . . . 9 GLY HN . 50910 1
47 . 1 . 1 9 9 GLY HA2 H 1 4.342 0 . 2 . . . . . 9 GLY HA2 . 50910 1
48 . 1 . 1 9 9 GLY HA3 H 1 3.973 0 . 2 . . . . . 9 GLY HA3 . 50910 1
49 . 1 . 1 9 9 GLY C C 13 173.701 0 . 1 . . . . . 9 GLY C . 50910 1
50 . 1 . 1 9 9 GLY CA C 13 45.253 0.074 . 1 . . . . . 9 GLY CA . 50910 1
51 . 1 . 1 9 9 GLY N N 15 108.286 0 . 1 . . . . . 9 GLY N . 50910 1
52 . 1 . 1 10 10 LYS H H 1 8.853 0.01 . 1 . . . . . 10 LYS HN . 50910 1
53 . 1 . 1 10 10 LYS HA H 1 4.001 0 . 1 . . . . . 10 LYS HA . 50910 1
54 . 1 . 1 10 10 LYS C C 13 178.643 0 . 1 . . . . . 10 LYS C . 50910 1
55 . 1 . 1 10 10 LYS CA C 13 59.032 0.118 . 1 . . . . . 10 LYS CA . 50910 1
56 . 1 . 1 10 10 LYS CB C 13 32.596 0.035 . 1 . . . . . 10 LYS CB . 50910 1
57 . 1 . 1 10 10 LYS N N 15 120.407 0 . 1 . . . . . 10 LYS N . 50910 1
58 . 1 . 1 11 11 THR H H 1 8.535 0.009 . 1 . . . . . 11 THR HN . 50910 1
59 . 1 . 1 11 11 THR HA H 1 4.41 0 . 1 . . . . . 11 THR HA . 50910 1
60 . 1 . 1 11 11 THR C C 13 173.783 0 . 1 . . . . . 11 THR C . 50910 1
61 . 1 . 1 11 11 THR CA C 13 61.963 0.129 . 1 . . . . . 11 THR CA . 50910 1
62 . 1 . 1 11 11 THR CB C 13 69.798 0.019 . 1 . . . . . 11 THR CB . 50910 1
63 . 1 . 1 11 11 THR N N 15 107.74 0 . 1 . . . . . 11 THR N . 50910 1
64 . 1 . 1 12 12 LEU H H 1 7.263 0.011 . 1 . . . . . 12 LEU HN . 50910 1
65 . 1 . 1 12 12 LEU HA H 1 4.438 0 . 1 . . . . . 12 LEU HA . 50910 1
66 . 1 . 1 12 12 LEU C C 13 173.456 0 . 1 . . . . . 12 LEU C . 50910 1
67 . 1 . 1 12 12 LEU CA C 13 55.581 0.282 . 1 . . . . . 12 LEU CA . 50910 1
68 . 1 . 1 12 12 LEU CB C 13 43.637 0.118 . 1 . . . . . 12 LEU CB . 50910 1
69 . 1 . 1 12 12 LEU N N 15 124.654 0 . 1 . . . . . 12 LEU N . 50910 1
70 . 1 . 1 13 13 LYS H H 1 8.122 0.009 . 1 . . . . . 13 LYS HN . 50910 1
71 . 1 . 1 13 13 LYS HA H 1 4.997 0 . 1 . . . . . 13 LYS HA . 50910 1
72 . 1 . 1 13 13 LYS C C 13 176.35 0 . 1 . . . . . 13 LYS C . 50910 1
73 . 1 . 1 13 13 LYS CA C 13 54.211 0.101 . 1 . . . . . 13 LYS CA . 50910 1
74 . 1 . 1 13 13 LYS CB C 13 34.87 0.156 . 1 . . . . . 13 LYS CB . 50910 1
75 . 1 . 1 13 13 LYS N N 15 123.253 0 . 1 . . . . . 13 LYS N . 50910 1
76 . 1 . 1 14 14 GLY H H 1 8.377 0.012 . 1 . . . . . 14 GLY HN . 50910 1
77 . 1 . 1 14 14 GLY HA2 H 1 4.206 0 . 1 . . . . . 14 GLY HA2 . 50910 1
78 . 1 . 1 14 14 GLY HA3 H 1 4.206 0 . 1 . . . . . 14 GLY HA3 . 50910 1
79 . 1 . 1 14 14 GLY C C 13 171.384 0 . 1 . . . . . 14 GLY C . 50910 1
80 . 1 . 1 14 14 GLY CA C 13 45.253 0.091 . 1 . . . . . 14 GLY CA . 50910 1
81 . 1 . 1 14 14 GLY N N 15 109.47 0 . 1 . . . . . 14 GLY N . 50910 1
82 . 1 . 1 15 15 GLU H H 1 8.386 0.009 . 1 . . . . . 15 GLU HN . 50910 1
83 . 1 . 1 15 15 GLU HA H 1 5.584 0 . 1 . . . . . 15 GLU HA . 50910 1
84 . 1 . 1 15 15 GLU C C 13 175.23 0 . 1 . . . . . 15 GLU C . 50910 1
85 . 1 . 1 15 15 GLU CA C 13 54.923 0.101 . 1 . . . . . 15 GLU CA . 50910 1
86 . 1 . 1 15 15 GLU CB C 13 33.747 0.074 . 1 . . . . . 15 GLU CB . 50910 1
87 . 1 . 1 15 15 GLU N N 15 118.601 0 . 1 . . . . . 15 GLU N . 50910 1
88 . 1 . 1 16 16 THR H H 1 8.824 0.013 . 1 . . . . . 16 THR HN . 50910 1
89 . 1 . 1 16 16 THR HA H 1 4.738 0 . 1 . . . . . 16 THR HA . 50910 1
90 . 1 . 1 16 16 THR C C 13 172.363 0 . 1 . . . . . 16 THR C . 50910 1
91 . 1 . 1 16 16 THR CA C 13 60.567 0.008 . 1 . . . . . 16 THR CA . 50910 1
92 . 1 . 1 16 16 THR CB C 13 69.579 0.019 . 1 . . . . . 16 THR CB . 50910 1
93 . 1 . 1 16 16 THR N N 15 116.151 0 . 1 . . . . . 16 THR N . 50910 1
94 . 1 . 1 17 17 THR H H 1 8.162 0.012 . 1 . . . . . 17 THR HN . 50910 1
95 . 1 . 1 17 17 THR HA H 1 5.844 0 . 1 . . . . . 17 THR HA . 50910 1
96 . 1 . 1 17 17 THR C C 13 173.92 0 . 1 . . . . . 17 THR C . 50910 1
97 . 1 . 1 17 17 THR CA C 13 60.165 0.138 . 1 . . . . . 17 THR CA . 50910 1
98 . 1 . 1 17 17 THR CB C 13 73.196 0.018 . 1 . . . . . 17 THR CB . 50910 1
99 . 1 . 1 17 17 THR N N 15 111.754 0.018 . 1 . . . . . 17 THR N . 50910 1
100 . 1 . 1 18 18 THR H H 1 9.031 0.012 . 1 . . . . . 18 THR HN . 50910 1
101 . 1 . 1 18 18 THR HA H 1 4.615 0 . 1 . . . . . 18 THR HA . 50910 1
102 . 1 . 1 18 18 THR C C 13 170.643 0 . 1 . . . . . 18 THR C . 50910 1
103 . 1 . 1 18 18 THR CA C 13 61.827 0.101 . 1 . . . . . 18 THR CA . 50910 1
104 . 1 . 1 18 18 THR CB C 13 69.904 0.016 . 1 . . . . . 18 THR CB . 50910 1
105 . 1 . 1 18 18 THR N N 15 115.103 0.007 . 1 . . . . . 18 THR N . 50910 1
106 . 1 . 1 19 19 GLU H H 1 7.806 0.01 . 1 . . . . . 19 GLU HN . 50910 1
107 . 1 . 1 19 19 GLU HA H 1 5.311 0 . 1 . . . . . 19 GLU HA . 50910 1
108 . 1 . 1 19 19 GLU C C 13 175.694 0 . 1 . . . . . 19 GLU C . 50910 1
109 . 1 . 1 19 19 GLU CA C 13 54.513 0.073 . 1 . . . . . 19 GLU CA . 50910 1
110 . 1 . 1 19 19 GLU CB C 13 30.186 0.036 . 1 . . . . . 19 GLU CB . 50910 1
111 . 1 . 1 19 19 GLU N N 15 125.75 0.016 . 1 . . . . . 19 GLU N . 50910 1
112 . 1 . 1 20 20 ALA H H 1 9.224 0.01 . 1 . . . . . 20 ALA HN . 50910 1
113 . 1 . 1 20 20 ALA HA H 1 4.779 0 . 1 . . . . . 20 ALA HA . 50910 1
114 . 1 . 1 20 20 ALA C C 13 177.687 0 . 1 . . . . . 20 ALA C . 50910 1
115 . 1 . 1 20 20 ALA CA C 13 50.924 0.156 . 1 . . . . . 20 ALA CA . 50910 1
116 . 1 . 1 20 20 ALA CB C 13 23.173 0.036 . 1 . . . . . 20 ALA CB . 50910 1
117 . 1 . 1 20 20 ALA N N 15 125.566 0 . 1 . . . . . 20 ALA N . 50910 1
118 . 1 . 1 21 21 VAL H H 1 8.537 0.009 . 1 . . . . . 21 VAL HN . 50910 1
119 . 1 . 1 21 21 VAL HA H 1 4.929 0 . 1 . . . . . 21 VAL HA . 50910 1
120 . 1 . 1 21 21 VAL C C 13 175.189 0 . 1 . . . . . 21 VAL C . 50910 1
121 . 1 . 1 21 21 VAL CA C 13 63.963 0.102 . 1 . . . . . 21 VAL CA . 50910 1
122 . 1 . 1 21 21 VAL CB C 13 31.857 0.101 . 1 . . . . . 21 VAL CB . 50910 1
123 . 1 . 1 21 21 VAL N N 15 116.52 0 . 1 . . . . . 21 VAL N . 50910 1
124 . 1 . 1 22 22 ASP H H 1 7.244 0.015 . 1 . . . . . 22 ASP HN . 50910 1
125 . 1 . 1 22 22 ASP HA H 1 4.711 0 . 1 . . . . . 22 ASP HA . 50910 1
126 . 1 . 1 22 22 ASP C C 13 174.152 0 . 1 . . . . . 22 ASP C . 50910 1
127 . 1 . 1 22 22 ASP CA C 13 52.594 0.091 . 1 . . . . . 22 ASP CA . 50910 1
128 . 1 . 1 22 22 ASP CB C 13 42.651 0.046 . 1 . . . . . 22 ASP CB . 50910 1
129 . 1 . 1 22 22 ASP N N 15 114.853 0 . 1 . . . . . 22 ASP N . 50910 1
130 . 1 . 1 23 23 ALA H H 1 8.613 0.011 . 1 . . . . . 23 ALA HN . 50910 1
131 . 1 . 1 23 23 ALA HA H 1 3.059 0 . 1 . . . . . 23 ALA HA . 50910 1
132 . 1 . 1 23 23 ALA C C 13 178.875 0 . 1 . . . . . 23 ALA C . 50910 1
133 . 1 . 1 23 23 ALA CA C 13 54.814 0.156 . 1 . . . . . 23 ALA CA . 50910 1
134 . 1 . 1 23 23 ALA CB C 13 17.233 0.05 . 1 . . . . . 23 ALA CB . 50910 1
135 . 1 . 1 23 23 ALA N N 15 122.108 0.017 . 1 . . . . . 23 ALA N . 50910 1
136 . 1 . 1 24 24 ALA H H 1 8.062 0.008 . 1 . . . . . 24 ALA HN . 50910 1
137 . 1 . 1 24 24 ALA HA H 1 3.782 0 . 1 . . . . . 24 ALA HA . 50910 1
138 . 1 . 1 24 24 ALA C C 13 180.923 0 . 1 . . . . . 24 ALA C . 50910 1
139 . 1 . 1 24 24 ALA CA C 13 54.95 0.036 . 1 . . . . . 24 ALA CA . 50910 1
140 . 1 . 1 24 24 ALA CB C 13 17.475 0.036 . 1 . . . . . 24 ALA CB . 50910 1
141 . 1 . 1 24 24 ALA N N 15 120.266 0.013 . 1 . . . . . 24 ALA N . 50910 1
142 . 1 . 1 25 25 THR H H 1 8.265 0.011 . 1 . . . . . 25 THR HN . 50910 1
143 . 1 . 1 25 25 THR HA H 1 3.619 0 . 1 . . . . . 25 THR HA . 50910 1
144 . 1 . 1 25 25 THR C C 13 175.845 0 . 1 . . . . . 25 THR C . 50910 1
145 . 1 . 1 25 25 THR CA C 13 66.366 0 . 1 . . . . . 25 THR CA . 50910 1
146 . 1 . 1 25 25 THR CB C 13 66.852 1.399 . 1 . . . . . 25 THR CB . 50910 1
147 . 1 . 1 25 25 THR N N 15 116.52 0 . 1 . . . . . 25 THR N . 50910 1
148 . 1 . 1 26 26 ALA H H 1 7.502 0.011 . 1 . . . . . 26 ALA HN . 50910 1
149 . 1 . 1 26 26 ALA HA H 1 3.1 0 . 1 . . . . . 26 ALA HA . 50910 1
150 . 1 . 1 26 26 ALA C C 13 177.592 0 . 1 . . . . . 26 ALA C . 50910 1
151 . 1 . 1 26 26 ALA CA C 13 55.087 0.046 . 1 . . . . . 26 ALA CA . 50910 1
152 . 1 . 1 26 26 ALA CB C 13 17.118 0.009 . 1 . . . . . 26 ALA CB . 50910 1
153 . 1 . 1 26 26 ALA N N 15 124.666 0 . 1 . . . . . 26 ALA N . 50910 1
154 . 1 . 1 27 27 LEU H H 1 8.013 0.01 . 1 . . . . . 27 LEU HN . 50910 1
155 . 1 . 1 27 27 LEU HA H 1 3.168 0 . 1 . . . . . 27 LEU HA . 50910 1
156 . 1 . 1 27 27 LEU C C 13 179.257 0 . 1 . . . . . 27 LEU C . 50910 1
157 . 1 . 1 27 27 LEU CA C 13 57.721 0.05 . 1 . . . . . 27 LEU CA . 50910 1
158 . 1 . 1 27 27 LEU CB C 13 40.514 0.009 . 1 . . . . . 27 LEU CB . 50910 1
159 . 1 . 1 27 27 LEU N N 15 117.029 0.006 . 1 . . . . . 27 LEU N . 50910 1
160 . 1 . 1 28 28 LYS H H 1 7.1 0.014 . 1 . . . . . 28 LYS HN . 50910 1
161 . 1 . 1 28 28 LYS HA H 1 3.81 0 . 1 . . . . . 28 LYS HA . 50910 1
162 . 1 . 1 28 28 LYS C C 13 179.53 0 . 1 . . . . . 28 LYS C . 50910 1
163 . 1 . 1 28 28 LYS CA C 13 59.69 0.173 . 1 . . . . . 28 LYS CA . 50910 1
164 . 1 . 1 28 28 LYS CB C 13 31.638 0.008 . 1 . . . . . 28 LYS CB . 50910 1
165 . 1 . 1 28 28 LYS N N 15 120.157 0 . 1 . . . . . 28 LYS N . 50910 1
166 . 1 . 1 29 29 ASN H H 1 7.725 0.009 . 1 . . . . . 29 ASN HN . 50910 1
167 . 1 . 1 29 29 ASN HA H 1 4.315 0 . 1 . . . . . 29 ASN HA . 50910 1
168 . 1 . 1 29 29 ASN C C 13 179.175 0 . 1 . . . . . 29 ASN C . 50910 1
169 . 1 . 1 29 29 ASN CA C 13 55.909 0.118 . 1 . . . . . 29 ASN CA . 50910 1
170 . 1 . 1 29 29 ASN CB C 13 36.98 0.128 . 1 . . . . . 29 ASN CB . 50910 1
171 . 1 . 1 29 29 ASN N N 15 120.228 0 . 1 . . . . . 29 ASN N . 50910 1
172 . 1 . 1 30 30 PHE H H 1 8.968 0.012 . 1 . . . . . 30 PHE HN . 50910 1
173 . 1 . 1 30 30 PHE HA H 1 4.834 0 . 1 . . . . . 30 PHE HA . 50910 1
174 . 1 . 1 30 30 PHE C C 13 178.193 0 . 1 . . . . . 30 PHE C . 50910 1
175 . 1 . 1 30 30 PHE CA C 13 56.731 0.156 . 1 . . . . . 30 PHE CA . 50910 1
176 . 1 . 1 30 30 PHE CB C 13 38.102 0.008 . 1 . . . . . 30 PHE CB . 50910 1
177 . 1 . 1 30 30 PHE N N 15 120.499 0 . 1 . . . . . 30 PHE N . 50910 1
178 . 1 . 1 31 31 GLY H H 1 8.927 0.013 . 1 . . . . . 31 GLY HN . 50910 1
179 . 1 . 1 31 31 GLY HA2 H 1 3.837 0 . 1 . . . . . 31 GLY HA2 . 50910 1
180 . 1 . 1 31 31 GLY HA3 H 1 3.837 0 . 1 . . . . . 31 GLY HA3 . 50910 1
181 . 1 . 1 31 31 GLY C C 13 176.418 0 . 1 . . . . . 31 GLY C . 50910 1
182 . 1 . 1 31 31 GLY CA C 13 47.28 0.074 . 1 . . . . . 31 GLY CA . 50910 1
183 . 1 . 1 31 31 GLY N N 15 110.459 0 . 1 . . . . . 31 GLY N . 50910 1
184 . 1 . 1 32 32 ALA H H 1 7.345 0.013 . 1 . . . . . 32 ALA HN . 50910 1
185 . 1 . 1 32 32 ALA HA H 1 4.26 0 . 1 . . . . . 32 ALA HA . 50910 1
186 . 1 . 1 32 32 ALA C C 13 179.449 0 . 1 . . . . . 32 ALA C . 50910 1
187 . 1 . 1 32 32 ALA CA C 13 54.896 0.019 . 1 . . . . . 32 ALA CA . 50910 1
188 . 1 . 1 32 32 ALA CB C 13 17.694 0.019 . 1 . . . . . 32 ALA CB . 50910 1
189 . 1 . 1 32 32 ALA N N 15 124.117 0 . 1 . . . . . 32 ALA N . 50910 1
190 . 1 . 1 33 33 TYR H H 1 7.769 0.012 . 1 . . . . . 33 TYR HN . 50910 1
191 . 1 . 1 33 33 TYR HA H 1 4.219 0 . 1 . . . . . 33 TYR HA . 50910 1
192 . 1 . 1 33 33 TYR C C 13 176.937 0 . 1 . . . . . 33 TYR C . 50910 1
193 . 1 . 1 33 33 TYR CA C 13 61.689 0.091 . 1 . . . . . 33 TYR CA . 50910 1
194 . 1 . 1 33 33 TYR CB C 13 38.787 0.129 . 1 . . . . . 33 TYR CB . 50910 1
195 . 1 . 1 33 33 TYR N N 15 119.917 0 . 1 . . . . . 33 TYR N . 50910 1
196 . 1 . 1 34 34 ALA H H 1 8.918 0.012 . 1 . . . . . 34 ALA HN . 50910 1
197 . 1 . 1 34 34 ALA HA H 1 3.878 0 . 1 . . . . . 34 ALA HA . 50910 1
198 . 1 . 1 34 34 ALA C C 13 179.23 0 . 1 . . . . . 34 ALA C . 50910 1
199 . 1 . 1 34 34 ALA CA C 13 54.978 0.118 . 1 . . . . . 34 ALA CA . 50910 1
200 . 1 . 1 34 34 ALA CB C 13 17.721 0.101 . 1 . . . . . 34 ALA CB . 50910 1
201 . 1 . 1 34 34 ALA N N 15 119.907 0 . 1 . . . . . 34 ALA N . 50910 1
202 . 1 . 1 35 35 GLN H H 1 7.806 0.012 . 1 . . . . . 35 GLN HN . 50910 1
203 . 1 . 1 35 35 GLN HA H 1 4.11 0 . 1 . . . . . 35 GLN HA . 50910 1
204 . 1 . 1 35 35 GLN C C 13 178.821 0 . 1 . . . . . 35 GLN C . 50910 1
205 . 1 . 1 35 35 GLN CA C 13 58.648 0.008 . 1 . . . . . 35 GLN CA . 50910 1
206 . 1 . 1 35 35 GLN CB C 13 28.378 0.019 . 1 . . . . . 35 GLN CB . 50910 1
207 . 1 . 1 35 35 GLN N N 15 116.366 0 . 1 . . . . . 35 GLN N . 50910 1
208 . 1 . 1 36 36 ASP H H 1 7.95 0.012 . 1 . . . . . 36 ASP HN . 50910 1
209 . 1 . 1 36 36 ASP HA H 1 4.206 0 . 1 . . . . . 36 ASP HA . 50910 1
210 . 1 . 1 36 36 ASP C C 13 178.302 0 . 1 . . . . . 36 ASP C . 50910 1
211 . 1 . 1 36 36 ASP CA C 13 57.306 0.09 . 1 . . . . . 36 ASP CA . 50910 1
212 . 1 . 1 36 36 ASP CB C 13 40.843 0.009 . 1 . . . . . 36 ASP CB . 50910 1
213 . 1 . 1 36 36 ASP N N 15 120.738 0 . 1 . . . . . 36 ASP N . 50910 1
214 . 1 . 1 37 37 VAL H H 1 7.659 0.012 . 1 . . . . . 37 VAL HN . 50910 1
215 . 1 . 1 37 37 VAL HA H 1 4.206 0 . 1 . . . . . 37 VAL HA . 50910 1
216 . 1 . 1 37 37 VAL C C 13 176.391 0 . 1 . . . . . 37 VAL C . 50910 1
217 . 1 . 1 37 37 VAL CA C 13 62.237 0.129 . 1 . . . . . 37 VAL CA . 50910 1
218 . 1 . 1 37 37 VAL CB C 13 31.282 0.09 . 1 . . . . . 37 VAL CB . 50910 1
219 . 1 . 1 37 37 VAL N N 15 110.774 0 . 1 . . . . . 37 VAL N . 50910 1
220 . 1 . 1 38 38 GLY H H 1 7.705 0.014 . 1 . . . . . 38 GLY HN . 50910 1
221 . 1 . 1 38 38 GLY HA2 H 1 3.905 0 . 1 . . . . . 38 GLY HA2 . 50910 1
222 . 1 . 1 38 38 GLY HA3 H 1 3.905 0 . 1 . . . . . 38 GLY HA3 . 50910 1
223 . 1 . 1 38 38 GLY C C 13 174.479 0 . 1 . . . . . 38 GLY C . 50910 1
224 . 1 . 1 38 38 GLY CA C 13 46.513 0.074 . 1 . . . . . 38 GLY CA . 50910 1
225 . 1 . 1 38 38 GLY N N 15 109.781 0.033 . 1 . . . . . 38 GLY N . 50910 1
226 . 1 . 1 39 39 VAL H H 1 7.94 0.01 . 1 . . . . . 39 VAL HN . 50910 1
227 . 1 . 1 39 39 VAL HA H 1 4.206 0 . 1 . . . . . 39 VAL HA . 50910 1
228 . 1 . 1 39 39 VAL C C 13 173.524 0 . 1 . . . . . 39 VAL C . 50910 1
229 . 1 . 1 39 39 VAL CA C 13 62.073 0.019 . 1 . . . . . 39 VAL CA . 50910 1
230 . 1 . 1 39 39 VAL CB C 13 33.007 0.156 . 1 . . . . . 39 VAL CB . 50910 1
231 . 1 . 1 39 39 VAL N N 15 120.732 0.011 . 1 . . . . . 39 VAL N . 50910 1
232 . 1 . 1 40 40 ASP H H 1 8.232 0.011 . 1 . . . . . 40 ASP HN . 50910 1
233 . 1 . 1 40 40 ASP HA H 1 4.806 0 . 1 . . . . . 40 ASP HA . 50910 1
234 . 1 . 1 40 40 ASP C C 13 174.616 0 . 1 . . . . . 40 ASP C . 50910 1
235 . 1 . 1 40 40 ASP CA C 13 52.731 0.009 . 1 . . . . . 40 ASP CA . 50910 1
236 . 1 . 1 40 40 ASP CB C 13 43.254 0.008 . 1 . . . . . 40 ASP CB . 50910 1
237 . 1 . 1 40 40 ASP N N 15 125.973 0.002 . 1 . . . . . 40 ASP N . 50910 1
238 . 1 . 1 41 41 GLY H H 1 7.818 0.009 . 1 . . . . . 41 GLY HN . 50910 1
239 . 1 . 1 41 41 GLY HA2 H 1 3.909 0 . 1 . . . . . 41 GLY HA2 . 50910 1
240 . 1 . 1 41 41 GLY HA3 H 1 3.909 0 . 1 . . . . . 41 GLY HA3 . 50910 1
241 . 1 . 1 41 41 GLY C C 13 171.749 0 . 1 . . . . . 41 GLY C . 50910 1
242 . 1 . 1 41 41 GLY CA C 13 44.951 0.009 . 1 . . . . . 41 GLY CA . 50910 1
243 . 1 . 1 41 41 GLY N N 15 107.307 0 . 1 . . . . . 41 GLY N . 50910 1
244 . 1 . 1 42 42 ALA H H 1 8.26 0.012 . 1 . . . . . 42 ALA HN . 50910 1
245 . 1 . 1 42 42 ALA HA H 1 4.642 0 . 1 . . . . . 42 ALA HA . 50910 1
246 . 1 . 1 42 42 ALA C C 13 177.783 0 . 1 . . . . . 42 ALA C . 50910 1
247 . 1 . 1 42 42 ALA CA C 13 51.8 0.228 . 1 . . . . . 42 ALA CA . 50910 1
248 . 1 . 1 42 42 ALA CB C 13 19.666 0.019 . 1 . . . . . 42 ALA CB . 50910 1
249 . 1 . 1 42 42 ALA N N 15 123.465 0 . 1 . . . . . 42 ALA N . 50910 1
250 . 1 . 1 43 43 TRP H H 1 8.97 0.007 . 1 . . . . . 43 TRP HN . 50910 1
251 . 1 . 1 43 43 TRP HA H 1 5.448 0 . 1 . . . . . 43 TRP HA . 50910 1
252 . 1 . 1 43 43 TRP C C 13 177.455 0 . 1 . . . . . 43 TRP C . 50910 1
253 . 1 . 1 43 43 TRP CA C 13 57.306 0.035 . 1 . . . . . 43 TRP CA . 50910 1
254 . 1 . 1 43 43 TRP CB C 13 30.322 0.009 . 1 . . . . . 43 TRP CB . 50910 1
255 . 1 . 1 43 43 TRP N N 15 123.51 0 . 1 . . . . . 43 TRP N . 50910 1
256 . 1 . 1 44 44 THR H H 1 9.214 0.01 . 1 . . . . . 44 THR HN . 50910 1
257 . 1 . 1 44 44 THR HA H 1 4.847 0 . 1 . . . . . 44 THR HA . 50910 1
258 . 1 . 1 44 44 THR C C 13 172.677 0 . 1 . . . . . 44 THR C . 50910 1
259 . 1 . 1 44 44 THR CA C 13 60.841 0.063 . 1 . . . . . 44 THR CA . 50910 1
260 . 1 . 1 44 44 THR CB C 13 72.264 0.019 . 1 . . . . . 44 THR CB . 50910 1
261 . 1 . 1 44 44 THR N N 15 115.018 0 . 1 . . . . . 44 THR N . 50910 1
262 . 1 . 1 45 45 TYR H H 1 8.64 0.011 . 1 . . . . . 45 TYR HN . 50910 1
263 . 1 . 1 45 45 TYR HA H 1 4.97 0 . 1 . . . . . 45 TYR HA . 50910 1
264 . 1 . 1 45 45 TYR C C 13 173.278 0 . 1 . . . . . 45 TYR C . 50910 1
265 . 1 . 1 45 45 TYR CA C 13 56.841 0.118 . 1 . . . . . 45 TYR CA . 50910 1
266 . 1 . 1 45 45 TYR CB C 13 41.555 0.046 . 1 . . . . . 45 TYR CB . 50910 1
267 . 1 . 1 45 45 TYR N N 15 121.036 0 . 1 . . . . . 45 TYR N . 50910 1
268 . 1 . 1 46 46 ASP H H 1 7.723 0.013 . 1 . . . . . 46 ASP HN . 50910 1
269 . 1 . 1 46 46 ASP HA H 1 4.588 0 . 1 . . . . . 46 ASP HA . 50910 1
270 . 1 . 1 46 46 ASP C C 13 174.534 0 . 1 . . . . . 46 ASP C . 50910 1
271 . 1 . 1 46 46 ASP CA C 13 52.102 0.091 . 1 . . . . . 46 ASP CA . 50910 1
272 . 1 . 1 46 46 ASP CB C 13 42.788 0.146 . 1 . . . . . 46 ASP CB . 50910 1
273 . 1 . 1 46 46 ASP N N 15 128.703 0 . 1 . . . . . 46 ASP N . 50910 1
274 . 1 . 1 47 47 ASP H H 1 8.453 0.01 . 1 . . . . . 47 ASP HN . 50910 1
275 . 1 . 1 47 47 ASP HA H 1 4.028 0 . 1 . . . . . 47 ASP HA . 50910 1
276 . 1 . 1 47 47 ASP C C 13 178.029 0 . 1 . . . . . 47 ASP C . 50910 1
277 . 1 . 1 47 47 ASP CA C 13 56.43 0.128 . 1 . . . . . 47 ASP CA . 50910 1
278 . 1 . 1 47 47 ASP CB C 13 41.828 0.101 . 1 . . . . . 47 ASP CB . 50910 1
279 . 1 . 1 47 47 ASP N N 15 124.74 0 . 1 . . . . . 47 ASP N . 50910 1
280 . 1 . 1 48 48 ALA H H 1 8.268 0.01 . 1 . . . . . 48 ALA HN . 50910 1
281 . 1 . 1 48 48 ALA HA H 1 4.069 0 . 1 . . . . . 48 ALA HA . 50910 1
282 . 1 . 1 48 48 ALA C C 13 179.77 0 . 1 . . . . . 48 ALA C . 50910 1
283 . 1 . 1 48 48 ALA CA C 13 54.95 0.091 . 1 . . . . . 48 ALA CA . 50910 1
284 . 1 . 1 48 48 ALA CB C 13 18.187 0.091 . 1 . . . . . 48 ALA CB . 50910 1
285 . 1 . 1 48 48 ALA N N 15 119.949 0 . 1 . . . . . 48 ALA N . 50910 1
286 . 1 . 1 49 49 THR H H 1 6.982 0.013 . 1 . . . . . 49 THR HN . 50910 1
287 . 1 . 1 49 49 THR HA H 1 4.356 0 . 1 . . . . . 49 THR HA . 50910 1
288 . 1 . 1 49 49 THR C C 13 175.189 0 . 1 . . . . . 49 THR C . 50910 1
289 . 1 . 1 49 49 THR CA C 13 60.402 0.211 . 1 . . . . . 49 THR CA . 50910 1
290 . 1 . 1 49 49 THR CB C 13 70.401 0.019 . 1 . . . . . 49 THR CB . 50910 1
291 . 1 . 1 49 49 THR N N 15 103.285 0 . 1 . . . . . 49 THR N . 50910 1
292 . 1 . 1 50 50 LYS H H 1 7.843 0.011 . 1 . . . . . 50 LYS HN . 50910 1
293 . 1 . 1 50 50 LYS HA H 1 4.055 0 . 1 . . . . . 50 LYS HA . 50910 1
294 . 1 . 1 50 50 LYS C C 13 174.725 0 . 1 . . . . . 50 LYS C . 50910 1
295 . 1 . 1 50 50 LYS CA C 13 57.416 0.036 . 1 . . . . . 50 LYS CA . 50910 1
296 . 1 . 1 50 50 LYS CB C 13 29.885 0.101 . 1 . . . . . 50 LYS CB . 50910 1
297 . 1 . 1 50 50 LYS N N 15 123.483 0 . 1 . . . . . 50 LYS N . 50910 1
298 . 1 . 1 51 51 THR H H 1 7.361 0.013 . 1 . . . . . 51 THR HN . 50910 1
299 . 1 . 1 51 51 THR HA H 1 5.461 0 . 1 . . . . . 51 THR HA . 50910 1
300 . 1 . 1 51 51 THR C C 13 174.725 0 . 1 . . . . . 51 THR C . 50910 1
301 . 1 . 1 51 51 THR CA C 13 62.347 0.019 . 1 . . . . . 51 THR CA . 50910 1
302 . 1 . 1 51 51 THR CB C 13 72.1 0.019 . 1 . . . . . 51 THR CB . 50910 1
303 . 1 . 1 51 51 THR N N 15 111.135 0 . 1 . . . . . 51 THR N . 50910 1
304 . 1 . 1 52 52 PHE H H 1 10.284 0.016 . 1 . . . . . 52 PHE HN . 50910 1
305 . 1 . 1 52 52 PHE HA H 1 5.721 0 . 1 . . . . . 52 PHE HA . 50910 1
306 . 1 . 1 52 52 PHE C C 13 174.671 0 . 1 . . . . . 52 PHE C . 50910 1
307 . 1 . 1 52 52 PHE CA C 13 57.197 0.091 . 1 . . . . . 52 PHE CA . 50910 1
308 . 1 . 1 52 52 PHE CB C 13 42.815 0.118 . 1 . . . . . 52 PHE CB . 50910 1
309 . 1 . 1 52 52 PHE N N 15 130.515 0 . 1 . . . . . 52 PHE N . 50910 1
310 . 1 . 1 53 53 THR H H 1 9.045 0.014 . 1 . . . . . 53 THR HN . 50910 1
311 . 1 . 1 53 53 THR HA H 1 5.27 0 . 1 . . . . . 53 THR HA . 50910 1
312 . 1 . 1 53 53 THR C C 13 172.541 0 . 1 . . . . . 53 THR C . 50910 1
313 . 1 . 1 53 53 THR CA C 13 61.581 0.146 . 1 . . . . . 53 THR CA . 50910 1
314 . 1 . 1 53 53 THR CB C 13 71.196 0.265 . 1 . . . . . 53 THR CB . 50910 1
315 . 1 . 1 53 53 THR N N 15 116.7 0 . 1 . . . . . 53 THR N . 50910 1
316 . 1 . 1 54 54 VAL H H 1 8.21 0.01 . 1 . . . . . 54 VAL HN . 50910 1
317 . 1 . 1 54 54 VAL HA H 1 4.522 0 . 1 . . . . . 54 VAL HA . 50910 1
318 . 1 . 1 54 54 VAL C C 13 173.551 0 . 1 . . . . . 54 VAL C . 50910 1
319 . 1 . 1 54 54 VAL CA C 13 58.594 0.063 . 1 . . . . . 54 VAL CA . 50910 1
320 . 1 . 1 54 54 VAL CB C 13 32.733 0.102 . 1 . . . . . 54 VAL CB . 50910 1
321 . 1 . 1 54 54 VAL N N 15 122.962 0.01 . 1 . . . . . 54 VAL N . 50910 1
322 . 1 . 1 55 55 GLY H H 1 8.043 0.015 . 1 . . . . . 55 GLY HN . 50910 1
323 . 1 . 1 55 55 GLY HA2 H 1 3.987 0 . 1 . . . . . 55 GLY HA2 . 50910 1
324 . 1 . 1 55 55 GLY HA3 H 1 3.987 0 . 1 . . . . . 55 GLY HA3 . 50910 1
325 . 1 . 1 55 55 GLY C C 13 172.65 0 . 1 . . . . . 55 GLY C . 50910 1
326 . 1 . 1 55 55 GLY CA C 13 44.574 0.112 . 1 . . . . . 55 GLY CA . 50910 1
327 . 1 . 1 55 55 GLY N N 15 113.295 0 . 1 . . . . . 55 GLY N . 50910 1
328 . 1 . 1 56 56 GLU H H 1 7.83 0.012 . 1 . . . . . 56 GLU HN . 50910 1
329 . 1 . 1 56 56 GLU HA H 1 4.206 0 . 1 . . . . . 56 GLU HA . 50910 1
330 . 1 . 1 56 56 GLU CA C 13 58.367 0 . 1 . . . . . 56 GLU CA . 50910 1
331 . 1 . 1 56 56 GLU CB C 13 31.848 0 . 1 . . . . . 56 GLU CB . 50910 1
332 . 1 . 1 56 56 GLU N N 15 126.749 0 . 1 . . . . . 56 GLU N . 50910 1
stop_
save_