###################################
# 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 50886
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name STRCHExenatide
_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-13C HSQC' . . . 50886 1
2 '2D 1H-15N HSQC' . . . 50886 1
4 '2D 1H-15N HSQC TOCSY' . . . 50886 1
5 '2D 1H-13C HMBC (carbonyl selective)' . . . 50886 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 . . 50886 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 HIS HA H 1 4.339 0.002 . 1 . . . . . 1 H HA . 50886 1
2 . 1 . 1 1 1 HIS HB2 H 1 3.333 0.002 . 2 . . . . . 1 H HB2 . 50886 1
3 . 1 . 1 1 1 HIS HD2 H 1 7.323 0.003 . 1 . . . . . 1 H HD2 . 50886 1
4 . 1 . 1 1 1 HIS HE1 H 1 8.358 0.003 . 1 . . . . . 1 H HE1 . 50886 1
5 . 1 . 1 1 1 HIS C C 13 172.866 0.001 . 1 . . . . . 1 H C . 50886 1
6 . 1 . 1 1 1 HIS CA C 13 55.864 0.007 . 1 . . . . . 1 H CA . 50886 1
7 . 1 . 1 1 1 HIS CB C 13 30.090 0.005 . 1 . . . . . 1 H CB . 50886 1
8 . 1 . 1 1 1 HIS CD2 C 13 120.571 0.010 . 1 . . . . . 1 H CD2 . 50886 1
9 . 1 . 1 1 1 HIS CE1 C 13 137.771 0.008 . 1 . . . . . 1 H CE1 . 50886 1
10 . 1 . 1 2 2 GLY HA2 H 1 4.093 0.003 . 2 . . . . . 2 G HA2 . 50886 1
11 . 1 . 1 2 2 GLY HA3 H 1 3.887 0.004 . 2 . . . . . 2 G HA3 . 50886 1
12 . 1 . 1 2 2 GLY C C 13 174.089 0.007 . 1 . . . . . 2 G C . 50886 1
13 . 1 . 1 2 2 GLY CA C 13 45.352 0.008 . 1 . . . . . 2 G CA . 50886 1
14 . 1 . 1 3 3 GLU H H 1 8.902 0.002 . 1 . . . . . 3 E H . 50886 1
15 . 1 . 1 3 3 GLU HA H 1 4.288 0.006 . 1 . . . . . 3 E HA . 50886 1
16 . 1 . 1 3 3 GLU HB2 H 1 2.066 0.009 . 2 . . . . . 3 E HB2 . 50886 1
17 . 1 . 1 3 3 GLU HB3 H 1 2.092 . . 2 . . . . . 3 E HB3 . 50886 1
18 . 1 . 1 3 3 GLU HG2 H 1 2.466 0.003 . 2 . . . . . 3 E HG2 . 50886 1
19 . 1 . 1 3 3 GLU HG3 H 1 2.353 0.007 . 2 . . . . . 3 E HG3 . 50886 1
20 . 1 . 1 3 3 GLU C C 13 177.215 0.006 . 1 . . . . . 3 E C . 50886 1
21 . 1 . 1 3 3 GLU CA C 13 57.976 0.006 . 1 . . . . . 3 E CA . 50886 1
22 . 1 . 1 3 3 GLU CB C 13 29.346 0.004 . 1 . . . . . 3 E CB . 50886 1
23 . 1 . 1 3 3 GLU CG C 13 35.936 0.004 . 1 . . . . . 3 E CG . 50886 1
24 . 1 . 1 3 3 GLU N N 15 121.234 0.008 . 1 . . . . . 3 E N . 50886 1
25 . 1 . 1 4 4 GLY H H 1 8.457 0.002 . 1 . . . . . 4 G H . 50886 1
26 . 1 . 1 4 4 GLY HA2 H 1 4.011 0.001 . 2 . . . . . 4 G HA2 . 50886 1
27 . 1 . 1 4 4 GLY C C 13 174.376 0.010 . 1 . . . . . 4 G C . 50886 1
28 . 1 . 1 4 4 GLY CA C 13 45.561 0.010 . 1 . . . . . 4 G CA . 50886 1
29 . 1 . 1 4 4 GLY N N 15 108.896 . . 1 . . . . . 4 G N . 50886 1
30 . 1 . 1 5 5 THR H H 1 7.848 0.003 . 1 . . . . . 5 T H . 50886 1
31 . 1 . 1 5 5 THR HA H 1 4.351 0.004 . 1 . . . . . 5 T HA . 50886 1
32 . 1 . 1 5 5 THR HB H 1 4.200 0.003 . 1 . . . . . 5 T HB . 50886 1
33 . 1 . 1 5 5 THR HG21 H 1 1.147 0.003 . 1 . . . . . 5 T HG21 . 50886 1
34 . 1 . 1 5 5 THR HG22 H 1 1.147 0.003 . 1 . . . . . 5 T HG21 . 50886 1
35 . 1 . 1 5 5 THR HG23 H 1 1.147 0.003 . 1 . . . . . 5 T HG21 . 50886 1
36 . 1 . 1 5 5 THR C C 13 174.619 0.003 . 1 . . . . . 5 T C . 50886 1
37 . 1 . 1 5 5 THR CA C 13 62.212 0.010 . 1 . . . . . 5 T CA . 50886 1
38 . 1 . 1 5 5 THR CB C 13 69.942 0.010 . 1 . . . . . 5 T CB . 50886 1
39 . 1 . 1 5 5 THR CG2 C 13 21.348 0.009 . 1 . . . . . 5 T CG2 . 50886 1
40 . 1 . 1 5 5 THR N N 15 112.991 0.006 . 1 . . . . . 5 T N . 50886 1
41 . 1 . 1 6 6 PHE H H 1 8.157 0.003 . 1 . . . . . 6 F H . 50886 1
42 . 1 . 1 6 6 PHE HA H 1 4.704 0.005 . 1 . . . . . 6 F HA . 50886 1
43 . 1 . 1 6 6 PHE HB2 H 1 3.224 0.002 . 2 . . . . . 6 F HB2 . 50886 1
44 . 1 . 1 6 6 PHE HB3 H 1 3.152 0.005 . 2 . . . . . 6 F HB3 . 50886 1
45 . 1 . 1 6 6 PHE HD1 H 1 7.288 0.003 . 3 . . . . . 6 F HD1 . 50886 1
46 . 1 . 1 6 6 PHE HE1 H 1 7.111 0.002 . 3 . . . . . 6 F HE1 . 50886 1
47 . 1 . 1 6 6 PHE HZ H 1 7.332 0.004 . 1 . . . . . 6 F HZ . 50886 1
48 . 1 . 1 6 6 PHE C C 13 176.112 0.006 . 1 . . . . . 6 F C . 50886 1
49 . 1 . 1 6 6 PHE CA C 13 58.700 0.011 . 1 . . . . . 6 F CA . 50886 1
50 . 1 . 1 6 6 PHE CB C 13 39.460 0.008 . 1 . . . . . 6 F CB . 50886 1
51 . 1 . 1 6 6 PHE CD1 C 13 131.099 0.006 . 3 . . . . . 6 F CD1 . 50886 1
52 . 1 . 1 6 6 PHE CE1 C 13 131.550 0.006 . 3 . . . . . 6 F CE1 . 50886 1
53 . 1 . 1 6 6 PHE CZ C 13 129.286 0.009 . 1 . . . . . 6 F CZ . 50886 1
54 . 1 . 1 6 6 PHE N N 15 121.588 0.005 . 1 . . . . . 6 F N . 50886 1
55 . 1 . 1 7 7 THR H H 1 7.858 0.003 . 1 . . . . . 7 T H . 50886 1
56 . 1 . 1 7 7 THR HA H 1 4.279 0.010 . 1 . . . . . 7 T HA . 50886 1
57 . 1 . 1 7 7 THR HB H 1 4.293 0.004 . 1 . . . . . 7 T HB . 50886 1
58 . 1 . 1 7 7 THR HG21 H 1 1.234 0.002 . 1 . . . . . 7 T HG21 . 50886 1
59 . 1 . 1 7 7 THR HG22 H 1 1.234 0.002 . 1 . . . . . 7 T HG21 . 50886 1
60 . 1 . 1 7 7 THR HG23 H 1 1.234 0.002 . 1 . . . . . 7 T HG21 . 50886 1
61 . 1 . 1 7 7 THR C C 13 175.101 0.005 . 1 . . . . . 7 T C . 50886 1
62 . 1 . 1 7 7 THR CA C 13 62.722 0.003 . 1 . . . . . 7 T CA . 50886 1
63 . 1 . 1 7 7 THR CB C 13 69.605 0.004 . 1 . . . . . 7 T CB . 50886 1
64 . 1 . 1 7 7 THR CG2 C 13 21.566 0.008 . 1 . . . . . 7 T CG2 . 50886 1
65 . 1 . 1 7 7 THR N N 15 113.174 0.004 . 1 . . . . . 7 T N . 50886 1
66 . 1 . 1 8 8 SER H H 1 8.084 0.003 . 1 . . . . . 8 S H . 50886 1
67 . 1 . 1 8 8 SER HA H 1 4.434 0.003 . 1 . . . . . 8 S HA . 50886 1
68 . 1 . 1 8 8 SER HB2 H 1 4.017 0.004 . 2 . . . . . 8 S HB2 . 50886 1
69 . 1 . 1 8 8 SER HB3 H 1 3.944 0.004 . 2 . . . . . 8 S HB3 . 50886 1
70 . 1 . 1 8 8 SER C C 13 175.033 0.005 . 1 . . . . . 8 S C . 50886 1
71 . 1 . 1 8 8 SER CA C 13 59.480 0.003 . 1 . . . . . 8 S CA . 50886 1
72 . 1 . 1 8 8 SER CB C 13 63.755 0.008 . 1 . . . . . 8 S CB . 50886 1
73 . 1 . 1 8 8 SER N N 15 117.473 0.011 . 1 . . . . . 8 S N . 50886 1
74 . 1 . 1 9 9 ASP H H 1 8.289 0.002 . 1 . . . . . 9 D H . 50886 1
75 . 1 . 1 9 9 ASP HA H 1 4.629 0.005 . 1 . . . . . 9 D HA . 50886 1
76 . 1 . 1 9 9 ASP HB2 H 1 2.800 0.007 . 2 . . . . . 9 D HB2 . 50886 1
77 . 1 . 1 9 9 ASP HB3 H 1 2.746 0.012 . 2 . . . . . 9 D HB3 . 50886 1
78 . 1 . 1 9 9 ASP C C 13 177.396 0.004 . 1 . . . . . 9 D C . 50886 1
79 . 1 . 1 9 9 ASP CA C 13 55.675 0.004 . 1 . . . . . 9 D CA . 50886 1
80 . 1 . 1 9 9 ASP CB C 13 40.655 0.007 . 1 . . . . . 9 D CB . 50886 1
81 . 1 . 1 9 9 ASP CG C 13 179.468 0.004 . 1 . . . . . 9 D CG . 50886 1
82 . 1 . 1 9 9 ASP N N 15 122.151 0.008 . 1 . . . . . 9 D N . 50886 1
83 . 1 . 1 10 10 LEU H H 1 8.109 0.002 . 1 . . . . . 10 L H . 50886 1
84 . 1 . 1 10 10 LEU HA H 1 4.237 0.002 . 1 . . . . . 10 L HA . 50886 1
85 . 1 . 1 10 10 LEU HB2 H 1 1.684 0.007 . 2 . . . . . 10 L HB2 . 50886 1
86 . 1 . 1 10 10 LEU HG H 1 1.685 0.002 . 1 . . . . . 10 L HG . 50886 1
87 . 1 . 1 10 10 LEU HD11 H 1 0.903 0.002 . 2 . . . . . 10 L HD11 . 50886 1
88 . 1 . 1 10 10 LEU HD12 H 1 0.903 0.002 . 2 . . . . . 10 L HD11 . 50886 1
89 . 1 . 1 10 10 LEU HD13 H 1 0.903 0.002 . 2 . . . . . 10 L HD11 . 50886 1
90 . 1 . 1 10 10 LEU HD21 H 1 0.950 0.004 . 2 . . . . . 10 L HD21 . 50886 1
91 . 1 . 1 10 10 LEU HD22 H 1 0.950 0.004 . 2 . . . . . 10 L HD21 . 50886 1
92 . 1 . 1 10 10 LEU HD23 H 1 0.950 0.004 . 2 . . . . . 10 L HD21 . 50886 1
93 . 1 . 1 10 10 LEU CA C 13 57.489 0.009 . 1 . . . . . 10 L CA . 50886 1
94 . 1 . 1 10 10 LEU CB C 13 42.068 0.007 . 1 . . . . . 10 L CB . 50886 1
95 . 1 . 1 10 10 LEU CG C 13 27.079 0.004 . 1 . . . . . 10 L CG . 50886 1
96 . 1 . 1 10 10 LEU CD1 C 13 23.901 0.005 . 2 . . . . . 10 L CD1 . 50886 1
97 . 1 . 1 10 10 LEU CD2 C 13 23.940 0.008 . 2 . . . . . 10 L CD2 . 50886 1
98 . 1 . 1 10 10 LEU N N 15 122.490 0.010 . 1 . . . . . 10 L N . 50886 1
99 . 1 . 1 11 11 SER H H 1 8.127 0.003 . 1 . . . . . 11 S H . 50886 1
100 . 1 . 1 11 11 SER HA H 1 4.213 0.003 . 1 . . . . . 11 S HA . 50886 1
101 . 1 . 1 11 11 SER HB2 H 1 4.043 0.004 . 2 . . . . . 11 S HB2 . 50886 1
102 . 1 . 1 11 11 SER HB3 H 1 3.992 0.006 . 2 . . . . . 11 S HB3 . 50886 1
103 . 1 . 1 11 11 SER C C 13 176.347 0.004 . 1 . . . . . 11 S C . 50886 1
104 . 1 . 1 11 11 SER CA C 13 61.672 0.005 . 1 . . . . . 11 S CA . 50886 1
105 . 1 . 1 11 11 SER CB C 13 62.888 0.006 . 1 . . . . . 11 S CB . 50886 1
106 . 1 . 1 11 11 SER N N 15 114.354 0.010 . 1 . . . . . 11 S N . 50886 1
107 . 1 . 1 12 12 LYS H H 1 7.825 0.002 . 1 . . . . . 12 K H . 50886 1
108 . 1 . 1 12 12 LYS HA H 1 4.197 0.003 . 1 . . . . . 12 K HA . 50886 1
109 . 1 . 1 12 12 LYS HB2 H 1 1.978 0.002 . 2 . . . . . 12 K HB2 . 50886 1
110 . 1 . 1 12 12 LYS HG2 H 1 1.504 0.003 . 2 . . . . . 12 K HG2 . 50886 1
111 . 1 . 1 12 12 LYS HG3 H 1 1.598 0.003 . 2 . . . . . 12 K HG3 . 50886 1
112 . 1 . 1 12 12 LYS HD2 H 1 1.760 0.005 . 2 . . . . . 12 K HD2 . 50886 1
113 . 1 . 1 12 12 LYS HE2 H 1 3.035 0.001 . 2 . . . . . 12 K HE2 . 50886 1
114 . 1 . 1 12 12 LYS C C 13 174.623 . . 1 . . . . . 12 K C . 50886 1
115 . 1 . 1 12 12 LYS CA C 13 58.934 0.006 . 1 . . . . . 12 K CA . 50886 1
116 . 1 . 1 12 12 LYS CB C 13 32.249 0.007 . 1 . . . . . 12 K CB . 50886 1
117 . 1 . 1 12 12 LYS CG C 13 24.916 0.006 . 1 . . . . . 12 K CG . 50886 1
118 . 1 . 1 12 12 LYS CD C 13 29.035 0.006 . 1 . . . . . 12 K CD . 50886 1
119 . 1 . 1 12 12 LYS CE C 13 42.237 0.006 . 1 . . . . . 12 K CE . 50886 1
120 . 1 . 1 12 12 LYS N N 15 121.908 0.008 . 1 . . . . . 12 K N . 50886 1
121 . 1 . 1 13 13 GLN H H 1 7.992 0.002 . 1 . . . . . 13 Q H . 50886 1
122 . 1 . 1 13 13 GLN HA H 1 4.176 0.001 . 1 . . . . . 13 Q HA . 50886 1
123 . 1 . 1 13 13 GLN HB2 H 1 2.232 0.002 . 2 . . . . . 13 Q HB2 . 50886 1
124 . 1 . 1 13 13 GLN HB3 H 1 2.258 0.002 . 2 . . . . . 13 Q HB3 . 50886 1
125 . 1 . 1 13 13 GLN HG2 H 1 2.458 0.002 . 2 . . . . . 13 Q HG2 . 50886 1
126 . 1 . 1 13 13 GLN HG3 H 1 2.434 . . 2 . . . . . 13 Q HG3 . 50886 1
127 . 1 . 1 13 13 GLN HE21 H 1 7.281 0.002 . 2 . . . . . 13 Q HE21 . 50886 1
128 . 1 . 1 13 13 GLN HE22 H 1 6.593 0.002 . 2 . . . . . 13 Q HE22 . 50886 1
129 . 1 . 1 13 13 GLN CA C 13 59.050 0.010 . 1 . . . . . 13 Q CA . 50886 1
130 . 1 . 1 13 13 GLN CB C 13 28.558 0.010 . 1 . . . . . 13 Q CB . 50886 1
131 . 1 . 1 13 13 GLN CG C 13 34.076 0.007 . 1 . . . . . 13 Q CG . 50886 1
132 . 1 . 1 13 13 GLN N N 15 118.840 0.009 . 1 . . . . . 13 Q N . 50886 1
133 . 1 . 1 13 13 GLN NE2 N 15 109.848 0.010 . 1 . . . . . 13 Q NE2 . 50886 1
134 . 1 . 1 14 14 MET H H 1 8.299 0.001 . 1 . . . . . 14 M H . 50886 1
135 . 1 . 1 14 14 MET HA H 1 4.246 0.002 . 1 . . . . . 14 M HA . 50886 1
136 . 1 . 1 14 14 MET HB2 H 1 2.158 0.002 . 2 . . . . . 14 M HB2 . 50886 1
137 . 1 . 1 14 14 MET HB3 H 1 2.229 0.002 . 2 . . . . . 14 M HB3 . 50886 1
138 . 1 . 1 14 14 MET HG2 H 1 2.593 0.002 . 2 . . . . . 14 M HG2 . 50886 1
139 . 1 . 1 14 14 MET HG3 H 1 2.750 0.002 . 2 . . . . . 14 M HG3 . 50886 1
140 . 1 . 1 14 14 MET CA C 13 58.736 0.006 . 1 . . . . . 14 M CA . 50886 1
141 . 1 . 1 14 14 MET CB C 13 32.600 0.005 . 1 . . . . . 14 M CB . 50886 1
142 . 1 . 1 14 14 MET CG C 13 32.413 0.006 . 1 . . . . . 14 M CG . 50886 1
143 . 1 . 1 14 14 MET N N 15 118.423 0.002 . 1 . . . . . 14 M N . 50886 1
144 . 1 . 1 15 15 GLU H H 1 8.100 0.004 . 1 . . . . . 15 E H . 50886 1
145 . 1 . 1 15 15 GLU HA H 1 4.080 0.002 . 1 . . . . . 15 E HA . 50886 1
146 . 1 . 1 15 15 GLU HB2 H 1 2.263 0.011 . 2 . . . . . 15 E HB2 . 50886 1
147 . 1 . 1 15 15 GLU HB3 H 1 2.198 0.002 . 2 . . . . . 15 E HB3 . 50886 1
148 . 1 . 1 15 15 GLU HG2 H 1 2.368 0.005 . 2 . . . . . 15 E HG2 . 50886 1
149 . 1 . 1 15 15 GLU HG3 H 1 2.565 0.003 . 2 . . . . . 15 E HG3 . 50886 1
150 . 1 . 1 15 15 GLU CA C 13 59.442 0.008 . 1 . . . . . 15 E CA . 50886 1
151 . 1 . 1 15 15 GLU CB C 13 28.794 0.006 . 1 . . . . . 15 E CB . 50886 1
152 . 1 . 1 15 15 GLU CG C 13 34.597 0.005 . 1 . . . . . 15 E CG . 50886 1
153 . 1 . 1 15 15 GLU N N 15 119.804 0.008 . 1 . . . . . 15 E N . 50886 1
154 . 1 . 1 16 16 GLU H H 1 8.130 0.001 . 1 . . . . . 16 E H . 50886 1
155 . 1 . 1 16 16 GLU HA H 1 4.029 0.004 . 1 . . . . . 16 E HA . 50886 1
156 . 1 . 1 16 16 GLU HB2 H 1 2.203 0.005 . 2 . . . . . 16 E HB2 . 50886 1
157 . 1 . 1 16 16 GLU HB3 H 1 2.283 0.003 . 2 . . . . . 16 E HB3 . 50886 1
158 . 1 . 1 16 16 GLU HG2 H 1 2.385 0.004 . 2 . . . . . 16 E HG2 . 50886 1
159 . 1 . 1 16 16 GLU HG3 H 1 2.615 0.003 . 2 . . . . . 16 E HG3 . 50886 1
160 . 1 . 1 16 16 GLU CA C 13 59.610 0.008 . 1 . . . . . 16 E CA . 50886 1
161 . 1 . 1 16 16 GLU CB C 13 28.861 0.008 . 1 . . . . . 16 E CB . 50886 1
162 . 1 . 1 16 16 GLU CG C 13 35.451 0.010 . 1 . . . . . 16 E CG . 50886 1
163 . 1 . 1 16 16 GLU N N 15 117.767 0.005 . 1 . . . . . 16 E N . 50886 1
164 . 1 . 1 17 17 GLU H H 1 8.107 0.001 . 1 . . . . . 17 E H . 50886 1
165 . 1 . 1 17 17 GLU HA H 1 4.195 0.004 . 1 . . . . . 17 E HA . 50886 1
166 . 1 . 1 17 17 GLU HB2 H 1 2.243 0.003 . 2 . . . . . 17 E HB2 . 50886 1
167 . 1 . 1 17 17 GLU HG2 H 1 2.501 0.001 . 2 . . . . . 17 E HG2 . 50886 1
168 . 1 . 1 17 17 GLU CA C 13 59.074 0.006 . 1 . . . . . 17 E CA . 50886 1
169 . 1 . 1 17 17 GLU CB C 13 28.587 0.008 . 1 . . . . . 17 E CB . 50886 1
170 . 1 . 1 17 17 GLU CG C 13 34.131 0.008 . 1 . . . . . 17 E CG . 50886 1
171 . 1 . 1 17 17 GLU N N 15 118.856 0.006 . 1 . . . . . 17 E N . 50886 1
172 . 1 . 1 18 18 ALA H H 1 8.106 0.003 . 1 . . . . . 18 A H . 50886 1
173 . 1 . 1 18 18 ALA HA H 1 4.129 0.002 . 1 . . . . . 18 A HA . 50886 1
174 . 1 . 1 18 18 ALA HB1 H 1 1.599 0.003 . 1 . . . . . 18 A HB2 . 50886 1
175 . 1 . 1 18 18 ALA HB2 H 1 1.599 0.003 . 1 . . . . . 18 A HB2 . 50886 1
176 . 1 . 1 18 18 ALA HB3 H 1 1.599 0.003 . 1 . . . . . 18 A HB2 . 50886 1
177 . 1 . 1 18 18 ALA CA C 13 55.706 0.005 . 1 . . . . . 18 A CA . 50886 1
178 . 1 . 1 18 18 ALA CB C 13 17.755 0.004 . 1 . . . . . 18 A CB . 50886 1
179 . 1 . 1 18 18 ALA N N 15 121.505 0.004 . 1 . . . . . 18 A N . 50886 1
180 . 1 . 1 19 19 VAL H H 1 8.039 0.004 . 1 . . . . . 19 V H . 50886 1
181 . 1 . 1 19 19 VAL HA H 1 3.789 0.005 . 1 . . . . . 19 V HA . 50886 1
182 . 1 . 1 19 19 VAL HB H 1 2.273 0.003 . 1 . . . . . 19 V HB . 50886 1
183 . 1 . 1 19 19 VAL HG11 H 1 1.146 0.003 . 2 . . . . . 19 V HG11 . 50886 1
184 . 1 . 1 19 19 VAL HG12 H 1 1.146 0.003 . 2 . . . . . 19 V HG11 . 50886 1
185 . 1 . 1 19 19 VAL HG13 H 1 1.146 0.003 . 2 . . . . . 19 V HG11 . 50886 1
186 . 1 . 1 19 19 VAL HG21 H 1 1.074 0.002 . 2 . . . . . 19 V HG21 . 50886 1
187 . 1 . 1 19 19 VAL HG22 H 1 1.074 0.002 . 2 . . . . . 19 V HG21 . 50886 1
188 . 1 . 1 19 19 VAL HG23 H 1 1.074 0.002 . 2 . . . . . 19 V HG21 . 50886 1
189 . 1 . 1 19 19 VAL CA C 13 66.946 0.007 . 1 . . . . . 19 V CA . 50886 1
190 . 1 . 1 19 19 VAL CB C 13 31.791 0.009 . 1 . . . . . 19 V CB . 50886 1
191 . 1 . 1 19 19 VAL CG1 C 13 22.655 0.008 . 2 . . . . . 19 V CG1 . 50886 1
192 . 1 . 1 19 19 VAL CG2 C 13 21.092 0.006 . 2 . . . . . 19 V CG2 . 50886 1
193 . 1 . 1 19 19 VAL N N 15 117.985 0.001 . 1 . . . . . 19 V N . 50886 1
194 . 1 . 1 20 20 ARG H H 1 8.100 0.001 . 1 . . . . . 20 R H . 50886 1
195 . 1 . 1 20 20 ARG HA H 1 4.025 0.002 . 1 . . . . . 20 R HA . 50886 1
196 . 1 . 1 20 20 ARG HB2 H 1 2.065 0.003 . 2 . . . . . 20 R HB2 . 50886 1
197 . 1 . 1 20 20 ARG HG2 H 1 1.899 0.004 . 2 . . . . . 20 R HG2 . 50886 1
198 . 1 . 1 20 20 ARG HG3 H 1 1.687 0.006 . 2 . . . . . 20 R HG3 . 50886 1
199 . 1 . 1 20 20 ARG HD2 H 1 3.277 0.006 . 2 . . . . . 20 R HD2 . 50886 1
200 . 1 . 1 20 20 ARG HE H 1 7.595 0.005 . 1 . . . . . 20 R HE . 50886 1
201 . 1 . 1 20 20 ARG CA C 13 60.320 0.005 . 1 . . . . . 20 R CA . 50886 1
202 . 1 . 1 20 20 ARG CB C 13 29.929 0.008 . 1 . . . . . 20 R CB . 50886 1
203 . 1 . 1 20 20 ARG CG C 13 28.005 0.008 . 1 . . . . . 20 R CG . 50886 1
204 . 1 . 1 20 20 ARG CD C 13 43.374 0.007 . 1 . . . . . 20 R CD . 50886 1
205 . 1 . 1 20 20 ARG N N 15 119.320 0.008 . 1 . . . . . 20 R N . 50886 1
206 . 1 . 1 20 20 ARG NE N 15 83.653 . . 1 . . . . . 20 R NE . 50886 1
207 . 1 . 1 21 21 LEU H H 1 8.373 0.003 . 1 . . . . . 21 L H . 50886 1
208 . 1 . 1 21 21 LEU HA H 1 4.179 0.003 . 1 . . . . . 21 L HA . 50886 1
209 . 1 . 1 21 21 LEU HB2 H 1 2.028 0.006 . 2 . . . . . 21 L HB2 . 50886 1
210 . 1 . 1 21 21 LEU HB3 H 1 1.585 0.004 . 2 . . . . . 21 L HB3 . 50886 1
211 . 1 . 1 21 21 LEU HG H 1 1.920 . . 1 . . . . . 21 L HG . 50886 1
212 . 1 . 1 21 21 LEU HD11 H 1 0.970 0.002 . 2 . . . . . 21 L HD11 . 50886 1
213 . 1 . 1 21 21 LEU HD12 H 1 0.970 0.002 . 2 . . . . . 21 L HD11 . 50886 1
214 . 1 . 1 21 21 LEU HD13 H 1 0.970 0.002 . 2 . . . . . 21 L HD11 . 50886 1
215 . 1 . 1 21 21 LEU HD21 H 1 0.940 0.001 . 2 . . . . . 21 L HD21 . 50886 1
216 . 1 . 1 21 21 LEU HD22 H 1 0.940 0.001 . 2 . . . . . 21 L HD21 . 50886 1
217 . 1 . 1 21 21 LEU HD23 H 1 0.940 0.001 . 2 . . . . . 21 L HD21 . 50886 1
218 . 1 . 1 21 21 LEU CA C 13 58.077 0.008 . . . . . . . 21 L CA . 50886 1
219 . 1 . 1 21 21 LEU CB C 13 42.069 0.011 . . . . . . . 21 L CB . 50886 1
220 . 1 . 1 21 21 LEU CG C 13 27.043 . . . . . . . . 21 L CG . 50886 1
221 . 1 . 1 21 21 LEU CD1 C 13 24.870 0.002 . 2 . . . . . 21 L CD1 . 50886 1
222 . 1 . 1 21 21 LEU CD2 C 13 22.944 0.003 . 2 . . . . . 21 L CD2 . 50886 1
223 . 1 . 1 21 21 LEU N N 15 118.928 0.009 . 1 . . . . . 21 L N . 50886 1
224 . 1 . 1 22 22 PHE H H 1 8.287 0.001 . 1 . . . . . 22 F H . 50886 1
225 . 1 . 1 22 22 PHE HA H 1 4.256 0.002 . 1 . . . . . 22 F HA . 50886 1
226 . 1 . 1 22 22 PHE HB2 H 1 3.410 0.006 . 2 . . . . . 22 F HB2 . 50886 1
227 . 1 . 1 22 22 PHE HB3 H 1 3.262 0.003 . 2 . . . . . 22 F HB3 . 50886 1
228 . 1 . 1 22 22 PHE HD1 H 1 7.353 0.002 . 3 . . . . . 22 F HD1 . 50886 1
229 . 1 . 1 22 22 PHE HE1 H 1 7.301 0.001 . 3 . . . . . 22 F HE1 . 50886 1
230 . 1 . 1 22 22 PHE HZ H 1 7.297 . . 1 . . . . . 22 F HZ . 50886 1
231 . 1 . 1 22 22 PHE CA C 13 62.164 0.005 . 1 . . . . . 22 F CA . 50886 1
232 . 1 . 1 22 22 PHE CB C 13 39.427 0.010 . 1 . . . . . 22 F CB . 50886 1
233 . 1 . 1 22 22 PHE CD1 C 13 131.379 0.006 . 3 . . . . . 22 F CD1 . 50886 1
234 . 1 . 1 22 22 PHE CE1 C 13 131.859 0.003 . 3 . . . . . 22 F CE1 . 50886 1
235 . 1 . 1 22 22 PHE CZ C 13 129.805 . . 1 . . . . . 22 F CZ . 50886 1
236 . 1 . 1 22 22 PHE N N 15 121.970 0.002 . 1 . . . . . 22 F N . 50886 1
237 . 1 . 1 23 23 ILE H H 1 8.709 0.001 . 1 . . . . . 23 I H . 50886 1
238 . 1 . 1 23 23 ILE HA H 1 3.698 0.005 . 1 . . . . . 23 I HA . 50886 1
239 . 1 . 1 23 23 ILE HB H 1 2.158 0.001 . 1 . . . . . 23 I HB . 50886 1
240 . 1 . 1 23 23 ILE HG12 H 1 1.383 0.002 . 2 . . . . . 23 I HG12 . 50886 1
241 . 1 . 1 23 23 ILE HG13 H 1 1.976 0.002 . 2 . . . . . 23 I HG13 . 50886 1
242 . 1 . 1 23 23 ILE HG21 H 1 0.977 0.005 . 1 . . . . . 23 I HG21 . 50886 1
243 . 1 . 1 23 23 ILE HG22 H 1 0.977 0.005 . 1 . . . . . 23 I HG21 . 50886 1
244 . 1 . 1 23 23 ILE HG23 H 1 0.977 0.005 . 1 . . . . . 23 I HG21 . 50886 1
245 . 1 . 1 23 23 ILE HD11 H 1 0.927 0.002 . 1 . . . . . 23 I HD11 . 50886 1
246 . 1 . 1 23 23 ILE HD12 H 1 0.927 0.002 . 1 . . . . . 23 I HD11 . 50886 1
247 . 1 . 1 23 23 ILE HD13 H 1 0.927 0.002 . 1 . . . . . 23 I HD11 . 50886 1
248 . 1 . 1 23 23 ILE C C 13 175.028 . . 1 . . . . . 23 I C . 50886 1
249 . 1 . 1 23 23 ILE CA C 13 65.275 0.005 . 1 . . . . . 23 I CA . 50886 1
250 . 1 . 1 23 23 ILE CB C 13 37.350 0.005 . 1 . . . . . 23 I CB . 50886 1
251 . 1 . 1 23 23 ILE CG1 C 13 29.119 0.009 . 1 . . . . . 23 I CG1 . 50886 1
252 . 1 . 1 23 23 ILE CG2 C 13 17.041 0.011 . 1 . . . . . 23 I CG2 . 50886 1
253 . 1 . 1 23 23 ILE CD1 C 13 12.200 0.009 . 1 . . . . . 23 I CD1 . 50886 1
254 . 1 . 1 23 23 ILE N N 15 119.284 0.008 . 1 . . . . . 23 I N . 50886 1
255 . 1 . 1 24 24 GLU H H 1 8.282 0.003 . 1 . . . . . 24 E H . 50886 1
256 . 1 . 1 24 24 GLU HA H 1 4.019 0.002 . 1 . . . . . 24 E HA . 50886 1
257 . 1 . 1 24 24 GLU HB2 H 1 2.257 0.004 . 2 . . . . . 24 E HB2 . 50886 1
258 . 1 . 1 24 24 GLU HG2 H 1 2.493 0.001 . 2 . . . . . 24 E HG2 . 50886 1
259 . 1 . 1 24 24 GLU HG3 H 1 2.467 0.003 . 2 . . . . . 24 E HG3 . 50886 1
260 . 1 . 1 24 24 GLU CA C 13 59.725 0.006 . 1 . . . . . 24 E CA . 50886 1
261 . 1 . 1 24 24 GLU CB C 13 28.690 0.009 . 1 . . . . . 24 E CB . 50886 1
262 . 1 . 1 24 24 GLU CG C 13 35.139 0.003 . 1 . . . . . 24 E CG . 50886 1
263 . 1 . 1 24 24 GLU N N 15 119.676 0.005 . 1 . . . . . 24 E N . 50886 1
264 . 1 . 1 25 25 TRP H H 1 8.415 0.003 . 1 . . . . . 25 W H . 50886 1
265 . 1 . 1 25 25 TRP HA H 1 4.262 0.004 . 1 . . . . . 25 W HA . 50886 1
266 . 1 . 1 25 25 TRP HB2 H 1 3.771 0.008 . 2 . . . . . 25 W HB2 . 50886 1
267 . 1 . 1 25 25 TRP HB3 H 1 3.249 0.002 . 2 . . . . . 25 W HB3 . 50886 1
268 . 1 . 1 25 25 TRP HD1 H 1 7.118 0.002 . 1 . . . . . 25 W HD1 . 50886 1
269 . 1 . 1 25 25 TRP HE1 H 1 9.739 0.002 . 1 . . . . . 25 W HE1 . 50886 1
270 . 1 . 1 25 25 TRP HE3 H 1 7.260 0.009 . 1 . . . . . 25 W HE3 . 50886 1
271 . 1 . 1 25 25 TRP HZ2 H 1 7.275 0.003 . 1 . . . . . 25 W HZ2 . 50886 1
272 . 1 . 1 25 25 TRP HZ3 H 1 7.025 0.002 . 1 . . . . . 25 W HZ3 . 50886 1
273 . 1 . 1 25 25 TRP HH2 H 1 7.124 0.001 . 1 . . . . . 25 W HH2 . 50886 1
274 . 1 . 1 25 25 TRP CA C 13 61.933 0.009 . 1 . . . . . 25 W CA . 50886 1
275 . 1 . 1 25 25 TRP CB C 13 27.927 0.005 . 1 . . . . . 25 W CB . 50886 1
276 . 1 . 1 25 25 TRP CD1 C 13 127.300 0.006 . 1 . . . . . 25 W CD1 . 50886 1
277 . 1 . 1 25 25 TRP CE3 C 13 121.015 0.008 . 1 . . . . . 25 W CE3 . 50886 1
278 . 1 . 1 25 25 TRP CZ2 C 13 113.956 0.008 . 1 . . . . . 25 W CZ2 . 50886 1
279 . 1 . 1 25 25 TRP CZ3 C 13 122.334 0.007 . 1 . . . . . 25 W CZ3 . 50886 1
280 . 1 . 1 25 25 TRP CH2 C 13 123.426 0.005 . 1 . . . . . 25 W CH2 . 50886 1
281 . 1 . 1 25 25 TRP N N 15 122.081 0.007 . 1 . . . . . 25 W N . 50886 1
282 . 1 . 1 25 25 TRP NE1 N 15 130.870 . . 1 . . . . . 25 W NE1 . 50886 1
283 . 1 . 1 26 26 LEU H H 1 8.601 . . 1 . . . . . 26 L H . 50886 1
284 . 1 . 1 26 26 LEU HA H 1 3.397 0.005 . 1 . . . . . 26 L HA . 50886 1
285 . 1 . 1 26 26 LEU HB2 H 1 1.922 0.003 . 2 . . . . . 26 L HB2 . 50886 1
286 . 1 . 1 26 26 LEU HB3 H 1 1.384 0.006 . 2 . . . . . 26 L HB3 . 50886 1
287 . 1 . 1 26 26 LEU HG H 1 1.607 0.001 . 1 . . . . . 26 L HG . 50886 1
288 . 1 . 1 26 26 LEU HD11 H 1 0.766 0.002 . 2 . . . . . 26 L HD11 . 50886 1
289 . 1 . 1 26 26 LEU HD12 H 1 0.766 0.002 . 2 . . . . . 26 L HD11 . 50886 1
290 . 1 . 1 26 26 LEU HD13 H 1 0.766 0.002 . 2 . . . . . 26 L HD11 . 50886 1
291 . 1 . 1 26 26 LEU HD21 H 1 0.799 0.002 . 2 . . . . . 26 L HD21 . 50886 1
292 . 1 . 1 26 26 LEU HD22 H 1 0.799 0.002 . 2 . . . . . 26 L HD21 . 50886 1
293 . 1 . 1 26 26 LEU HD23 H 1 0.799 0.002 . 2 . . . . . 26 L HD21 . 50886 1
294 . 1 . 1 26 26 LEU CA C 13 58.415 0.006 . 1 . . . . . 26 L CA . 50886 1
295 . 1 . 1 26 26 LEU CB C 13 42.089 0.008 . 1 . . . . . 26 L CB . 50886 1
296 . 1 . 1 26 26 LEU CG C 13 26.113 0.010 . 1 . . . . . 26 L CG . 50886 1
297 . 1 . 1 26 26 LEU CD1 C 13 23.199 0.009 . 2 . . . . . 26 L CD1 . 50886 1
298 . 1 . 1 26 26 LEU CD2 C 13 25.074 0.005 . 2 . . . . . 26 L CD2 . 50886 1
299 . 1 . 1 26 26 LEU N N 15 121.111 0.006 . 1 . . . . . 26 L N . 50886 1
300 . 1 . 1 27 27 LYS H H 1 8.826 0.004 . 1 . . . . . 27 K H . 50886 1
301 . 1 . 1 27 27 LYS HA H 1 3.928 0.004 . 1 . . . . . 27 K HA . 50886 1
302 . 1 . 1 27 27 LYS HB2 H 1 1.965 0.004 . 2 . . . . . 27 K HB2 . 50886 1
303 . 1 . 1 27 27 LYS HB3 H 1 1.915 0.002 . 2 . . . . . 27 K HB3 . 50886 1
304 . 1 . 1 27 27 LYS HG2 H 1 1.664 0.004 . 2 . . . . . 27 K HG2 . 50886 1
305 . 1 . 1 27 27 LYS HG3 H 1 1.488 0.008 . 2 . . . . . 27 K HG3 . 50886 1
306 . 1 . 1 27 27 LYS HD2 H 1 1.682 0.003 . 2 . . . . . 27 K HD2 . 50886 1
307 . 1 . 1 27 27 LYS HD3 H 1 1.659 0.001 . 2 . . . . . 27 K HD3 . 50886 1
308 . 1 . 1 27 27 LYS HE2 H 1 2.954 0.003 . 2 . . . . . 27 K HE2 . 50886 1
309 . 1 . 1 27 27 LYS CA C 13 59.227 0.008 . 1 . . . . . 27 K CA . 50886 1
310 . 1 . 1 27 27 LYS CB C 13 32.261 0.004 . 1 . . . . . 27 K CB . 50886 1
311 . 1 . 1 27 27 LYS CG C 13 25.020 0.003 . 1 . . . . . 27 K CG . 50886 1
312 . 1 . 1 27 27 LYS CD C 13 29.489 0.006 . 1 . . . . . 27 K CD . 50886 1
313 . 1 . 1 27 27 LYS CE C 13 41.909 0.007 . 1 . . . . . 27 K CE . 50886 1
314 . 1 . 1 27 27 LYS N N 15 120.217 0.007 . 1 . . . . . 27 K N . 50886 1
315 . 1 . 1 28 28 ASN H H 1 7.595 0.004 . 1 . . . . . 28 N H . 50886 1
316 . 1 . 1 28 28 ASN HA H 1 4.760 0.005 . 1 . . . . . 28 N HA . 50886 1
317 . 1 . 1 28 28 ASN HB2 H 1 2.988 . . 2 . . . . . 28 N HB2 . 50886 1
318 . 1 . 1 28 28 ASN HB3 H 1 2.767 . . 2 . . . . . 28 N HB3 . 50886 1
319 . 1 . 1 28 28 ASN HD21 H 1 6.879 . . 2 . . . . . 28 N HD21 . 50886 1
320 . 1 . 1 28 28 ASN HD22 H 1 7.612 . . 2 . . . . . 28 N HD22 . 50886 1
321 . 1 . 1 28 28 ASN CA C 13 53.515 0.008 . 1 . . . . . 28 N CA . 50886 1
322 . 1 . 1 28 28 ASN CB C 13 39.395 0.005 . 1 . . . . . 28 N CB . 50886 1
323 . 1 . 1 28 28 ASN N N 15 115.675 0.005 . 1 . . . . . 28 N N . 50886 1
324 . 1 . 1 28 28 ASN ND2 N 15 112.791 0.008 . 1 . . . . . 28 N ND2 . 50886 1
325 . 1 . 1 29 29 GLY H H 1 7.674 0.002 . 1 . . . . . 29 G H . 50886 1
326 . 1 . 1 29 29 GLY HA2 H 1 4.163 . . 2 . . . . . 29 G HA2 . 50886 1
327 . 1 . 1 29 29 GLY HA3 H 1 3.550 0.007 . 2 . . . . . 29 G HA3 . 50886 1
328 . 1 . 1 29 29 GLY CA C 13 44.848 0.007 . 1 . . . . . 29 G CA . 50886 1
329 . 1 . 1 29 29 GLY N N 15 106.026 . . 1 . . . . . 29 G N . 50886 1
330 . 1 . 1 30 30 GLY H H 1 8.195 0.002 . 1 . . . . . 30 G H . 50886 1
331 . 1 . 1 30 30 GLY HA2 H 1 2.757 0.005 . 2 . . . . . 30 G HA2 . 50886 1
332 . 1 . 1 30 30 GLY HA3 H 1 1.628 0.007 . 2 . . . . . 30 G HA3 . 50886 1
333 . 1 . 1 30 30 GLY CA C 13 44.245 0.003 . 1 . . . . . 30 G CA . 50886 1
334 . 1 . 1 30 30 GLY N N 15 111.444 0.006 . 1 . . . . . 30 G N . 50886 1
335 . 1 . 1 31 31 PRO HA H 1 4.487 0.003 . 1 . . . . . 31 P HA . 50886 1
336 . 1 . 1 31 31 PRO HB2 H 1 2.415 0.002 . 2 . . . . . 31 P HB2 . 50886 1
337 . 1 . 1 31 31 PRO HB3 H 1 2.017 0.001 . 2 . . . . . 31 P HB3 . 50886 1
338 . 1 . 1 31 31 PRO HG2 H 1 2.057 0.003 . 2 . . . . . 31 P HG2 . 50886 1
339 . 1 . 1 31 31 PRO HG3 H 1 1.968 0.002 . 2 . . . . . 31 P HG3 . 50886 1
340 . 1 . 1 31 31 PRO HD2 H 1 2.973 0.009 . 2 . . . . . 31 P HD2 . 50886 1
341 . 1 . 1 31 31 PRO HD3 H 1 3.589 0.004 . 2 . . . . . 31 P HD3 . 50886 1
342 . 1 . 1 31 31 PRO C C 13 177.651 0.010 . 1 . . . . . 31 P C . 50886 1
343 . 1 . 1 31 31 PRO CA C 13 64.884 0.003 . 1 . . . . . 31 P CA . 50886 1
344 . 1 . 1 31 31 PRO CB C 13 31.694 0.006 . 1 . . . . . 31 P CB . 50886 1
345 . 1 . 1 31 31 PRO CG C 13 26.953 0.008 . 1 . . . . . 31 P CG . 50886 1
346 . 1 . 1 31 31 PRO CD C 13 50.447 0.007 . 1 . . . . . 31 P CD . 50886 1
347 . 1 . 1 32 32 SER H H 1 7.679 0.003 . 1 . . . . . 32 S H . 50886 1
348 . 1 . 1 32 32 SER HA H 1 4.434 0.004 . 1 . . . . . 32 S HA . 50886 1
349 . 1 . 1 32 32 SER HB2 H 1 3.971 0.004 . 2 . . . . . 32 S HB2 . 50886 1
350 . 1 . 1 32 32 SER HB3 H 1 3.912 0.006 . 2 . . . . . 32 S HB3 . 50886 1
351 . 1 . 1 32 32 SER C C 13 174.851 0.006 . 1 . . . . . 32 S C . 50886 1
352 . 1 . 1 32 32 SER CA C 13 59.603 0.002 . 1 . . . . . 32 S CA . 50886 1
353 . 1 . 1 32 32 SER CB C 13 63.439 0.003 . 1 . . . . . 32 S CB . 50886 1
354 . 1 . 1 32 32 SER N N 15 112.414 0.005 . 1 . . . . . 32 S N . 50886 1
355 . 1 . 1 33 33 SER H H 1 8.011 0.003 . 1 . . . . . 33 S H . 50886 1
356 . 1 . 1 33 33 SER HA H 1 4.351 0.002 . 1 . . . . . 33 S HA . 50886 1
357 . 1 . 1 33 33 SER HB2 H 1 3.992 0.002 . 2 . . . . . 33 S HB2 . 50886 1
358 . 1 . 1 33 33 SER HB3 H 1 3.804 0.007 . 2 . . . . . 33 S HB3 . 50886 1
359 . 1 . 1 33 33 SER C C 13 175.392 0.004 . 1 . . . . . 33 S C . 50886 1
360 . 1 . 1 33 33 SER CA C 13 59.726 0.006 . 1 . . . . . 33 S CA . 50886 1
361 . 1 . 1 33 33 SER CB C 13 64.900 0.006 . 1 . . . . . 33 S CB . 50886 1
362 . 1 . 1 33 33 SER N N 15 116.577 0.005 . 1 . . . . . 33 S N . 50886 1
363 . 1 . 1 34 34 GLY H H 1 7.880 0.005 . 1 . . . . . 34 G H . 50886 1
364 . 1 . 1 34 34 GLY HA2 H 1 4.240 0.003 . 2 . . . . . 34 G HA2 . 50886 1
365 . 1 . 1 34 34 GLY HA3 H 1 3.844 0.003 . 2 . . . . . 34 G HA3 . 50886 1
366 . 1 . 1 34 34 GLY C C 13 172.820 0.004 . 1 . . . . . 34 G C . 50886 1
367 . 1 . 1 34 34 GLY CA C 13 45.391 0.009 . 1 . . . . . 34 G CA . 50886 1
368 . 1 . 1 34 34 GLY N N 15 109.324 . . 1 . . . . . 34 G N . 50886 1
369 . 1 . 1 35 35 ALA H H 1 8.017 0.003 . 1 . . . . . 35 A H . 50886 1
370 . 1 . 1 35 35 ALA HA H 1 4.856 0.003 . 1 . . . . . 35 A HA . 50886 1
371 . 1 . 1 35 35 ALA HB1 H 1 1.468 0.001 . 1 . . . . . 35 A HB2 . 50886 1
372 . 1 . 1 35 35 ALA HB2 H 1 1.468 0.001 . 1 . . . . . 35 A HB2 . 50886 1
373 . 1 . 1 35 35 ALA HB3 H 1 1.468 0.001 . 1 . . . . . 35 A HB2 . 50886 1
374 . 1 . 1 35 35 ALA C C 13 175.291 . . 1 . . . . . 35 A C . 50886 1
375 . 1 . 1 35 35 ALA CA C 13 49.619 0.009 . 1 . . . . . 35 A CA . 50886 1
376 . 1 . 1 35 35 ALA CB C 13 18.865 0.008 . 1 . . . . . 35 A CB . 50886 1
377 . 1 . 1 35 35 ALA N N 15 123.792 0.009 . 1 . . . . . 35 A N . 50886 1
378 . 1 . 1 36 36 PRO HA H 1 4.646 0.005 . 1 . . . . . 36 P HA . 50886 1
379 . 1 . 1 36 36 PRO HB2 H 1 1.891 0.005 . 2 . . . . . 36 P HB2 . 50886 1
380 . 1 . 1 36 36 PRO HB3 H 1 2.224 0.003 . 2 . . . . . 36 P HB3 . 50886 1
381 . 1 . 1 36 36 PRO HG2 H 1 2.022 . . 2 . . . . . 36 P HG2 . 50886 1
382 . 1 . 1 36 36 PRO HD2 H 1 3.838 0.002 . 2 . . . . . 36 P HD2 . 50886 1
383 . 1 . 1 36 36 PRO HD3 H 1 3.672 0.002 . 2 . . . . . 36 P HD3 . 50886 1
384 . 1 . 1 36 36 PRO C C 13 173.325 . . 1 . . . . . 36 P C . 50886 1
385 . 1 . 1 36 36 PRO CA C 13 61.197 0.006 . 1 . . . . . 36 P CA . 50886 1
386 . 1 . 1 36 36 PRO CB C 13 30.337 0.009 . 1 . . . . . 36 P CB . 50886 1
387 . 1 . 1 36 36 PRO CG C 13 26.866 0.010 . 1 . . . . . 36 P CG . 50886 1
388 . 1 . 1 36 36 PRO CD C 13 50.228 0.003 . 1 . . . . . 36 P CD . 50886 1
389 . 1 . 1 37 37 PRO HA H 1 3.443 0.005 . 1 . . . . . 37 P HA . 50886 1
390 . 1 . 1 37 37 PRO HB2 H 1 1.559 0.003 . 2 . . . . . 37 P HB2 . 50886 1
391 . 1 . 1 37 37 PRO HB3 H 1 1.243 0.005 . 2 . . . . . 37 P HB3 . 50886 1
392 . 1 . 1 37 37 PRO HG2 H 1 1.833 0.006 . 2 . . . . . 37 P HG2 . 50886 1
393 . 1 . 1 37 37 PRO HG3 H 1 1.607 0.003 . 2 . . . . . 37 P HG3 . 50886 1
394 . 1 . 1 37 37 PRO HD2 H 1 3.462 0.004 . 2 . . . . . 37 P HD2 . 50886 1
395 . 1 . 1 37 37 PRO CA C 13 60.706 0.003 . 1 . . . . . 37 P CA . 50886 1
396 . 1 . 1 37 37 PRO CB C 13 29.674 0.005 . 1 . . . . . 37 P CB . 50886 1
397 . 1 . 1 37 37 PRO CG C 13 26.608 0.005 . 1 . . . . . 37 P CG . 50886 1
398 . 1 . 1 37 37 PRO CD C 13 49.553 0.006 . 1 . . . . . 37 P CD . 50886 1
399 . 1 . 1 38 38 PRO HA H 1 4.372 0.003 . 1 . . . . . 38 P HA . 50886 1
400 . 1 . 1 38 38 PRO HB2 H 1 2.218 0.003 . 2 . . . . . 38 P HB2 . 50886 1
401 . 1 . 1 38 38 PRO HB3 H 1 1.952 0.004 . 2 . . . . . 38 P HB3 . 50886 1
402 . 1 . 1 38 38 PRO HG2 H 1 1.958 0.001 . 2 . . . . . 38 P HG2 . 50886 1
403 . 1 . 1 38 38 PRO HD2 H 1 3.236 0.003 . 2 . . . . . 38 P HD2 . 50886 1
404 . 1 . 1 38 38 PRO C C 13 176.140 0.005 . 1 . . . . . 38 P C . 50886 1
405 . 1 . 1 38 38 PRO CA C 13 63.101 0.007 . 1 . . . . . 38 P CA . 50886 1
406 . 1 . 1 38 38 PRO CB C 13 31.489 0.009 . 1 . . . . . 38 P CB . 50886 1
407 . 1 . 1 38 38 PRO CG C 13 27.238 0.010 . 1 . . . . . 38 P CG . 50886 1
408 . 1 . 1 38 38 PRO CD C 13 49.858 0.008 . 1 . . . . . 38 P CD . 50886 1
409 . 1 . 1 39 39 SER H H 1 7.755 0.002 . 1 . . . . . 39 S H . 50886 1
410 . 1 . 1 39 39 SER HA H 1 4.376 0.004 . 1 . . . . . 39 S HA . 50886 1
411 . 1 . 1 39 39 SER HB2 H 1 3.866 0.003 . 2 . . . . . 39 S HB2 . 50886 1
412 . 1 . 1 39 39 SER HB3 H 1 3.793 0.006 . 2 . . . . . 39 S HB3 . 50886 1
413 . 1 . 1 39 39 SER C C 13 176.716 . . 1 . . . . . 39 S C . 50886 1
414 . 1 . 1 39 39 SER CA C 13 57.763 0.010 . 1 . . . . . 39 S CA . 50886 1
415 . 1 . 1 39 39 SER CB C 13 64.206 0.009 . 1 . . . . . 39 S CB . 50886 1
416 . 1 . 1 39 39 SER N N 15 113.988 0.008 . 1 . . . . . 39 S N . 50886 1
417 . 1 . 1 40 40 NH2 HN1 H 1 7.300 . . 2 . . . . . 40 X HN1 . 50886 1
418 . 1 . 1 40 40 NH2 HN2 H 1 6.831 . . 2 . . . . . 40 X HN2 . 50886 1
419 . 1 . 1 40 40 NH2 N N 15 106.373 0.003 . 1 . . . . . 40 X N . 50886 1
stop_
save_