###################################
# 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_shifts_polymorphA
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shifts_polymorphA
_Assigned_chem_shift_list.Entry_ID 27602
_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 0.1
_Assigned_chem_shift_list.Chem_shift_15N_err 0.1
_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 chemical shifts from Polymorph A recorded on Sample 1 and 3.'
_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 DARR C-C 20 ms' . . . 27602 1
2 '3D NCACX' . . . 27602 1
3 '3D NCACB' . . . 27602 1
4 '3D NCOCX' . . . 27602 1
5 '2D NCA' . . . 27602 1
6 '2D NCO' . . . 27602 1
7 '3D CANCO' . . . 27602 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 $TOPSPIN . . 27602 1
2 $CcpNmr . . 27602 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.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 3 3 MET C C 13 174.351 0.000 . 1 . . . . . 3 MET C . 27602 1
2 . 1 1 4 4 LEU C C 13 174.139 0.000 . 1 . . . . . 4 LEU C . 27602 1
3 . 1 1 4 4 LEU CA C 13 53.487 0.064 . 1 . . . . . 4 LEU CA . 27602 1
4 . 1 1 4 4 LEU CB C 13 51.926 0.032 . 1 . . . . . 4 LEU CB . 27602 1
5 . 1 1 4 4 LEU N N 15 123.200 0.014 . 1 . . . . . 4 LEU N . 27602 1
6 . 1 1 5 5 THR C C 13 175.575 0.000 . 1 . . . . . 5 THR C . 27602 1
7 . 1 1 5 5 THR CA C 13 62.825 0.045 . 1 . . . . . 5 THR CA . 27602 1
8 . 1 1 5 5 THR CB C 13 72.477 0.000 . 1 . . . . . 5 THR CB . 27602 1
9 . 1 1 5 5 THR CG2 C 13 21.079 0.028 . 1 . . . . . 5 THR CG2 . 27602 1
10 . 1 1 5 5 THR N N 15 116.982 0.001 . 1 . . . . . 5 THR N . 27602 1
11 . 1 1 6 6 GLN C C 13 176.501 0.000 . 1 . . . . . 6 GLN C . 27602 1
12 . 1 1 6 6 GLN CA C 13 55.919 0.000 . 1 . . . . . 6 GLN CA . 27602 1
13 . 1 1 6 6 GLN CB C 13 33.315 0.000 . 1 . . . . . 6 GLN CB . 27602 1
14 . 1 1 6 6 GLN N N 15 119.561 0.004 . 1 . . . . . 6 GLN N . 27602 1
15 . 1 1 7 7 PRO N N 15 121.866 0.000 . 1 . . . . . 7 PRO N . 27602 1
16 . 1 1 11 11 SER C C 13 176.537 0.001 . 1 . . . . . 11 SER C . 27602 1
17 . 1 1 11 11 SER CA C 13 55.972 0.000 . 1 . . . . . 11 SER CA . 27602 1
18 . 1 1 11 11 SER CB C 13 65.539 0.000 . 1 . . . . . 11 SER CB . 27602 1
19 . 1 1 11 11 SER N N 15 120.074 0.000 . 1 . . . . . 11 SER N . 27602 1
20 . 1 1 12 12 GLU C C 13 175.247 0.000 . 1 . . . . . 12 GLU C . 27602 1
21 . 1 1 12 12 GLU CA C 13 57.112 0.000 . 1 . . . . . 12 GLU CA . 27602 1
22 . 1 1 12 12 GLU CB C 13 28.165 0.000 . 1 . . . . . 12 GLU CB . 27602 1
23 . 1 1 12 12 GLU N N 15 123.565 0.001 . 1 . . . . . 12 GLU N . 27602 1
24 . 1 1 13 13 SER C C 13 171.492 0.000 . 1 . . . . . 13 SER C . 27602 1
25 . 1 1 13 13 SER CA C 13 55.509 0.001 . 1 . . . . . 13 SER CA . 27602 1
26 . 1 1 13 13 SER CB C 13 65.140 0.000 . 1 . . . . . 13 SER CB . 27602 1
27 . 1 1 13 13 SER N N 15 110.463 0.000 . 1 . . . . . 13 SER N . 27602 1
28 . 1 1 14 14 PRO C C 13 176.856 0.000 . 1 . . . . . 14 PRO C . 27602 1
29 . 1 1 14 14 PRO CA C 13 62.945 0.001 . 1 . . . . . 14 PRO CA . 27602 1
30 . 1 1 14 14 PRO CB C 13 33.342 0.000 . 1 . . . . . 14 PRO CB . 27602 1
31 . 1 1 14 14 PRO CD C 13 49.598 0.000 . 1 . . . . . 14 PRO CG . 27602 1
32 . 1 1 14 14 PRO N N 15 136.586 0.054 . 1 . . . . . 14 PRO N . 27602 1
33 . 1 1 15 15 GLY C C 13 174.465 0.000 . 1 . . . . . 15 GLY C . 27602 1
34 . 1 1 15 15 GLY CA C 13 47.431 0.001 . 1 . . . . . 15 GLY CA . 27602 1
35 . 1 1 15 15 GLY N N 15 100.738 0.049 . 1 . . . . . 15 GLY N . 27602 1
36 . 1 1 16 16 LYS C C 13 173.859 0.000 . 1 . . . . . 16 LYS C . 27602 1
37 . 1 1 16 16 LYS CA C 13 53.117 0.000 . 1 . . . . . 16 LYS CA . 27602 1
38 . 1 1 16 16 LYS CB C 13 36.382 0.000 . 1 . . . . . 16 LYS CB . 27602 1
39 . 1 1 16 16 LYS N N 15 122.163 0.003 . 1 . . . . . 16 LYS N . 27602 1
40 . 1 1 23 23 THR C C 13 174.235 0.000 . 1 . . . . . 23 THR C . 27602 1
41 . 1 1 23 23 THR CA C 13 62.459 0.000 . 1 . . . . . 23 THR CA . 27602 1
42 . 1 1 23 23 THR CB C 13 72.340 0.000 . 1 . . . . . 23 THR CB . 27602 1
43 . 1 1 23 23 THR CG2 C 13 23.142 0.000 . 1 . . . . . 23 THR CG2 . 27602 1
44 . 1 1 23 23 THR N N 15 120.458 0.002 . 1 . . . . . 23 THR N . 27602 1
45 . 1 1 24 24 GLY C C 13 170.117 0.001 . 1 . . . . . 24 GLY C . 27602 1
46 . 1 1 24 24 GLY CA C 13 44.435 0.001 . 1 . . . . . 24 GLY CA . 27602 1
47 . 1 1 24 24 GLY N N 15 121.048 0.088 . 1 . . . . . 24 GLY N . 27602 1
48 . 1 1 25 25 SER C C 13 172.419 0.001 . 1 . . . . . 25 SER C . 27602 1
49 . 1 1 25 25 SER CA C 13 57.271 0.001 . 1 . . . . . 25 SER CA . 27602 1
50 . 1 1 25 25 SER CB C 13 65.687 0.000 . 1 . . . . . 25 SER CB . 27602 1
51 . 1 1 25 25 SER N N 15 113.614 0.002 . 1 . . . . . 25 SER N . 27602 1
52 . 1 1 26 26 SER C C 13 172.735 0.000 . 1 . . . . . 26 SER C . 27602 1
53 . 1 1 26 26 SER CA C 13 55.169 0.001 . 1 . . . . . 26 SER CA . 27602 1
54 . 1 1 26 26 SER CB C 13 67.006 0.000 . 1 . . . . . 26 SER CB . 27602 1
55 . 1 1 26 26 SER N N 15 111.185 0.001 . 1 . . . . . 26 SER N . 27602 1
56 . 1 1 27 27 GLY C C 13 173.642 0.000 . 1 . . . . . 27 GLY C . 27602 1
57 . 1 1 27 27 GLY CA C 13 43.502 0.001 . 1 . . . . . 27 GLY CA . 27602 1
58 . 1 1 27 27 GLY N N 15 115.680 0.001 . 1 . . . . . 27 GLY N . 27602 1
59 . 1 1 28 28 SER C C 13 174.949 0.000 . 1 . . . . . 28 SER C . 27602 1
60 . 1 1 28 28 SER CA C 13 57.995 0.001 . 1 . . . . . 28 SER CA . 27602 1
61 . 1 1 28 28 SER CB C 13 64.723 0.000 . 1 . . . . . 28 SER CB . 27602 1
62 . 1 1 28 28 SER N N 15 116.428 0.002 . 1 . . . . . 28 SER N . 27602 1
63 . 1 1 29 29 ILE C C 13 176.110 0.000 . 1 . . . . . 29 ILE C . 27602 1
64 . 1 1 29 29 ILE CA C 13 60.752 0.000 . 1 . . . . . 29 ILE CA . 27602 1
65 . 1 1 29 29 ILE CB C 13 43.306 0.000 . 1 . . . . . 29 ILE CB . 27602 1
66 . 1 1 29 29 ILE CG1 C 13 27.611 0.000 . 1 . . . . . 29 ILE CG1 . 27602 1
67 . 1 1 29 29 ILE CG2 C 13 18.635 0.000 . 1 . . . . . 29 ILE CG2 . 27602 1
68 . 1 1 29 29 ILE CD1 C 13 12.907 0.000 . 1 . . . . . 29 ILE CD1 . 27602 1
69 . 1 1 29 29 ILE N N 15 117.394 0.002 . 1 . . . . . 29 ILE N . 27602 1
70 . 1 1 30 30 ALA C C 13 174.955 0.000 . 1 . . . . . 30 ALA C . 27602 1
71 . 1 1 30 30 ALA CA C 13 50.297 0.011 . 1 . . . . . 30 ALA CA . 27602 1
72 . 1 1 30 30 ALA CB C 13 19.081 0.043 . 1 . . . . . 30 ALA CB . 27602 1
73 . 1 1 30 30 ALA N N 15 133.369 0.001 . 1 . . . . . 30 ALA N . 27602 1
74 . 1 1 31 31 SER C C 13 173.920 0.000 . 1 . . . . . 31 SER C . 27602 1
75 . 1 1 31 31 SER CA C 13 55.157 0.001 . 1 . . . . . 31 SER CA . 27602 1
76 . 1 1 31 31 SER CB C 13 65.493 0.000 . 1 . . . . . 31 SER CB . 27602 1
77 . 1 1 31 31 SER N N 15 114.191 0.001 . 1 . . . . . 31 SER N . 27602 1
78 . 1 1 32 32 ASN C C 13 175.355 0.001 . 1 . . . . . 32 ASN C . 27602 1
79 . 1 1 32 32 ASN CA C 13 52.370 0.000 . 1 . . . . . 32 ASN CA . 27602 1
80 . 1 1 32 32 ASN CB C 13 41.310 0.000 . 1 . . . . . 32 ASN CB . 27602 1
81 . 1 1 32 32 ASN N N 15 117.041 0.001 . 1 . . . . . 32 ASN N . 27602 1
82 . 1 1 33 33 TYR C C 13 174.189 0.000 . 1 . . . . . 33 TYR C . 27602 1
83 . 1 1 33 33 TYR CA C 13 52.996 0.000 . 1 . . . . . 33 TYR CA . 27602 1
84 . 1 1 33 33 TYR CB C 13 37.063 0.000 . 1 . . . . . 33 TYR CB . 27602 1
85 . 1 1 33 33 TYR N N 15 119.997 0.001 . 1 . . . . . 33 TYR N . 27602 1
86 . 1 1 41 41 PRO C C 13 175.554 0.001 . 1 . . . . . 41 PRO C . 27602 1
87 . 1 1 42 42 GLY C C 13 169.270 0.000 . 1 . . . . . 42 GLY C . 27602 1
88 . 1 1 42 42 GLY CA C 13 45.109 0.001 . 1 . . . . . 42 GLY CA . 27602 1
89 . 1 1 42 42 GLY N N 15 119.435 0.002 . 1 . . . . . 42 GLY N . 27602 1
90 . 1 1 43 43 SER C C 13 172.423 0.000 . 1 . . . . . 43 SER C . 27602 1
91 . 1 1 43 43 SER CA C 13 56.684 0.001 . 1 . . . . . 43 SER CA . 27602 1
92 . 1 1 43 43 SER CB C 13 65.979 0.000 . 1 . . . . . 43 SER CB . 27602 1
93 . 1 1 43 43 SER N N 15 116.782 0.000 . 1 . . . . . 43 SER N . 27602 1
94 . 1 1 44 44 SER C C 13 173.601 0.000 . 1 . . . . . 44 SER C . 27602 1
95 . 1 1 44 44 SER CA C 13 55.560 0.000 . 1 . . . . . 44 SER CA . 27602 1
96 . 1 1 44 44 SER CB C 13 68.165 0.000 . 1 . . . . . 44 SER CB . 27602 1
97 . 1 1 44 44 SER N N 15 116.974 0.001 . 1 . . . . . 44 SER N . 27602 1
98 . 1 1 50 50 TYR C C 13 172.774 0.000 . 1 . . . . . 50 TYR C . 27602 1
99 . 1 1 50 50 TYR CA C 13 58.864 0.000 . 1 . . . . . 50 TYR CA . 27602 1
100 . 1 1 50 50 TYR CB C 13 43.019 0.000 . 1 . . . . . 50 TYR CB . 27602 1
101 . 1 1 50 50 TYR N N 15 127.442 0.000 . 1 . . . . . 50 TYR N . 27602 1
102 . 1 1 51 51 GLU CA C 13 56.137 0.000 . 1 . . . . . 51 GLU CA . 27602 1
103 . 1 1 51 51 GLU CB C 13 31.963 0.000 . 1 . . . . . 51 GLU CB . 27602 1
104 . 1 1 51 51 GLU CG C 13 36.135 0.000 . 1 . . . . . 51 GLU CG . 27602 1
105 . 1 1 51 51 GLU CD C 13 178.892 0.000 . 1 . . . . . 51 GLU CD . 27602 1
106 . 1 1 51 51 GLU N N 15 118.943 0.000 . 1 . . . . . 51 GLU N . 27602 1
107 . 1 1 66 66 SER C C 13 174.307 0.001 . 1 . . . . . 66 SER C . 27602 1
108 . 1 1 66 66 SER CA C 13 56.169 0.000 . 1 . . . . . 66 SER CA . 27602 1
109 . 1 1 66 66 SER CB C 13 66.745 0.000 . 1 . . . . . 66 SER CB . 27602 1
110 . 1 1 66 66 SER N N 15 122.782 0.000 . 1 . . . . . 66 SER N . 27602 1
111 . 1 1 67 67 ILE C C 13 174.781 0.374 . 1 . . . . . 67 ILE C . 27602 1
112 . 1 1 67 67 ILE CA C 13 61.043 0.001 . 1 . . . . . 67 ILE CA . 27602 1
113 . 1 1 67 67 ILE CB C 13 42.167 0.000 . 1 . . . . . 67 ILE CB . 27602 1
114 . 1 1 67 67 ILE CG1 C 13 27.996 0.001 . 1 . . . . . 67 ILE CG1 . 27602 1
115 . 1 1 67 67 ILE CD1 C 13 18.440 0.001 . 1 . . . . . 67 ILE CD1 . 27602 1
116 . 1 1 67 67 ILE N N 15 122.720 0.000 . 1 . . . . . 67 ILE N . 27602 1
117 . 1 1 68 68 ASP C C 13 173.819 0.001 . 1 . . . . . 68 ASP C . 27602 1
118 . 1 1 68 68 ASP CA C 13 52.686 0.000 . 1 . . . . . 68 ASP CA . 27602 1
119 . 1 1 68 68 ASP CB C 13 42.749 0.000 . 1 . . . . . 68 ASP CB . 27602 1
120 . 1 1 68 68 ASP N N 15 129.634 0.002 . 1 . . . . . 68 ASP N . 27602 1
121 . 1 1 69 69 SER C C 13 174.164 0.000 . 1 . . . . . 69 SER C . 27602 1
122 . 1 1 69 69 SER CA C 13 58.289 0.000 . 1 . . . . . 69 SER CA . 27602 1
123 . 1 1 69 69 SER CB C 13 64.522 0.000 . 1 . . . . . 69 SER CB . 27602 1
124 . 1 1 69 69 SER N N 15 118.062 0.001 . 1 . . . . . 69 SER N . 27602 1
125 . 1 1 70 70 SER C C 13 173.038 0.000 . 1 . . . . . 70 SER C . 27602 1
126 . 1 1 70 70 SER CA C 13 58.453 0.038 . 1 . . . . . 70 SER CA . 27602 1
127 . 1 1 70 70 SER CB C 13 67.973 0.001 . 1 . . . . . 70 SER CB . 27602 1
128 . 1 1 70 70 SER N N 15 121.978 0.014 . 1 . . . . . 70 SER N . 27602 1
129 . 1 1 71 71 SER C C 13 174.581 0.000 . 1 . . . . . 71 SER C . 27602 1
130 . 1 1 71 71 SER CA C 13 59.233 0.000 . 1 . . . . . 71 SER CA . 27602 1
131 . 1 1 71 71 SER CB C 13 61.496 0.001 . 1 . . . . . 71 SER CB . 27602 1
132 . 1 1 71 71 SER N N 15 110.143 0.002 . 1 . . . . . 71 SER N . 27602 1
133 . 1 1 72 72 ASN C C 13 175.712 0.001 . 1 . . . . . 72 ASN C . 27602 1
134 . 1 1 72 72 ASN CA C 13 53.416 0.000 . 1 . . . . . 72 ASN CA . 27602 1
135 . 1 1 72 72 ASN CB C 13 40.644 0.000 . 1 . . . . . 72 ASN CB . 27602 1
136 . 1 1 72 72 ASN CG C 13 174.667 0.000 . 1 . . . . . 72 ASN CG . 27602 1
137 . 1 1 72 72 ASN N N 15 118.438 0.000 . 1 . . . . . 72 ASN N . 27602 1
138 . 1 1 73 73 SER C C 13 175.039 0.000 . 1 . . . . . 73 SER C . 27602 1
139 . 1 1 73 73 SER CA C 13 57.493 0.000 . 1 . . . . . 73 SER CA . 27602 1
140 . 1 1 73 73 SER CB C 13 66.458 0.000 . 1 . . . . . 73 SER CB . 27602 1
141 . 1 1 73 73 SER N N 15 113.693 0.000 . 1 . . . . . 73 SER N . 27602 1
142 . 1 1 74 74 ALA C C 13 175.985 0.000 . 1 . . . . . 74 ALA C . 27602 1
143 . 1 1 74 74 ALA CA C 13 52.383 0.008 . 1 . . . . . 74 ALA CA . 27602 1
144 . 1 1 74 74 ALA CB C 13 25.352 0.008 . 1 . . . . . 74 ALA CB . 27602 1
145 . 1 1 74 74 ALA N N 15 127.929 0.000 . 1 . . . . . 74 ALA N . 27602 1
146 . 1 1 75 75 SER C C 13 173.253 0.000 . 1 . . . . . 75 SER C . 27602 1
147 . 1 1 75 75 SER CA C 13 57.183 0.000 . 1 . . . . . 75 SER CA . 27602 1
148 . 1 1 75 75 SER CB C 13 64.921 0.000 . 1 . . . . . 75 SER CB . 27602 1
149 . 1 1 75 75 SER N N 15 119.269 0.000 . 1 . . . . . 75 SER N . 27602 1
150 . 1 1 76 76 LEU C C 13 175.443 0.001 . 1 . . . . . 76 LEU C . 27602 1
151 . 1 1 76 76 LEU CA C 13 54.667 0.076 . 1 . . . . . 76 LEU CA . 27602 1
152 . 1 1 76 76 LEU CB C 13 45.596 0.000 . 1 . . . . . 76 LEU CB . 27602 1
153 . 1 1 76 76 LEU CG C 13 28.084 0.000 . 1 . . . . . 76 LEU CG . 27602 1
154 . 1 1 76 76 LEU N N 15 134.076 0.002 . 1 . . . . . 76 LEU N . 27602 1
155 . 1 1 77 77 THR C C 13 172.810 0.000 . 1 . . . . . 77 THR C . 27602 1
156 . 1 1 77 77 THR CA C 13 61.820 0.000 . 1 . . . . . 77 THR CA . 27602 1
157 . 1 1 77 77 THR CB C 13 70.984 0.000 . 1 . . . . . 77 THR CB . 27602 1
158 . 1 1 77 77 THR CG2 C 13 21.439 0.000 . 1 . . . . . 77 THR CG2 . 27602 1
159 . 1 1 77 77 THR N N 15 124.042 0.001 . 1 . . . . . 77 THR N . 27602 1
160 . 1 1 78 78 ILE C C 13 175.050 0.000 . 1 . . . . . 78 ILE C . 27602 1
161 . 1 1 78 78 ILE CA C 13 61.003 0.000 . 1 . . . . . 78 ILE CA . 27602 1
162 . 1 1 78 78 ILE CB C 13 41.855 0.000 . 1 . . . . . 78 ILE CB . 27602 1
163 . 1 1 78 78 ILE CG1 C 13 27.936 0.000 . 1 . . . . . 78 ILE CG1 . 27602 1
164 . 1 1 78 78 ILE CG2 C 13 20.485 0.000 . 1 . . . . . 78 ILE CG2 . 27602 1
165 . 1 1 78 78 ILE CD1 C 13 18.179 0.000 . 1 . . . . . 78 ILE CD1 . 27602 1
166 . 1 1 78 78 ILE N N 15 126.764 0.002 . 1 . . . . . 78 ILE N . 27602 1
167 . 1 1 79 79 SER C C 13 174.776 0.000 . 1 . . . . . 79 SER C . 27602 1
168 . 1 1 79 79 SER CA C 13 55.691 0.000 . 1 . . . . . 79 SER CA . 27602 1
169 . 1 1 79 79 SER CB C 13 64.099 0.000 . 1 . . . . . 79 SER CB . 27602 1
170 . 1 1 79 79 SER N N 15 124.485 0.000 . 1 . . . . . 79 SER N . 27602 1
171 . 1 1 80 80 GLY C C 13 172.679 0.000 . 1 . . . . . 80 GLY C . 27602 1
172 . 1 1 80 80 GLY CA C 13 48.134 0.000 . 1 . . . . . 80 GLY CA . 27602 1
173 . 1 1 80 80 GLY N N 15 116.121 0.024 . 1 . . . . . 80 GLY N . 27602 1
174 . 1 1 81 81 LEU C C 13 175.531 0.000 . 1 . . . . . 81 LEU C . 27602 1
175 . 1 1 81 81 LEU CA C 13 54.738 0.000 . 1 . . . . . 81 LEU CA . 27602 1
176 . 1 1 81 81 LEU CB C 13 37.158 0.000 . 1 . . . . . 81 LEU CB . 27602 1
177 . 1 1 81 81 LEU N N 15 126.204 0.002 . 1 . . . . . 81 LEU N . 27602 1
178 . 1 1 82 82 LYS C C 13 174.675 0.000 . 1 . . . . . 82 LYS C . 27602 1
179 . 1 1 82 82 LYS CA C 13 54.246 0.001 . 1 . . . . . 82 LYS CA . 27602 1
180 . 1 1 82 82 LYS CB C 13 36.760 0.000 . 1 . . . . . 82 LYS CB . 27602 1
181 . 1 1 82 82 LYS CG C 13 26.001 0.000 . 1 . . . . . 82 LYS CG . 27602 1
182 . 1 1 82 82 LYS CD C 13 29.565 0.000 . 1 . . . . . 82 LYS CD . 27602 1
183 . 1 1 82 82 LYS N N 15 129.159 0.000 . 1 . . . . . 82 LYS N . 27602 1
184 . 1 1 83 83 THR C C 13 174.424 0.000 . 1 . . . . . 83 THR C . 27602 1
185 . 1 1 83 83 THR CA C 13 58.877 0.000 . 1 . . . . . 83 THR CA . 27602 1
186 . 1 1 83 83 THR CB C 13 71.342 0.000 . 1 . . . . . 83 THR CB . 27602 1
187 . 1 1 83 83 THR CG2 C 13 21.794 0.000 . 1 . . . . . 83 THR CG2 . 27602 1
188 . 1 1 83 83 THR N N 15 115.332 0.000 . 1 . . . . . 83 THR N . 27602 1
189 . 1 1 84 84 GLU CA C 13 54.375 0.000 . 1 . . . . . 84 GLU CA . 27602 1
190 . 1 1 84 84 GLU CB C 13 32.983 0.000 . 1 . . . . . 84 GLU CB . 27602 1
191 . 1 1 84 84 GLU CG C 13 34.771 0.000 . 1 . . . . . 84 GLU CG . 27602 1
192 . 1 1 84 84 GLU N N 15 120.310 0.001 . 1 . . . . . 84 GLU N . 27602 1
193 . 1 1 85 85 ASP C C 13 172.736 0.026 . 1 . . . . . 85 ASP C . 27602 1
194 . 1 1 86 86 GLU C C 13 175.897 0.001 . 1 . . . . . 86 GLU C . 27602 1
195 . 1 1 86 86 GLU CA C 13 58.778 0.000 . 1 . . . . . 86 GLU CA . 27602 1
196 . 1 1 86 86 GLU CB C 13 31.575 0.000 . 1 . . . . . 86 GLU CB . 27602 1
197 . 1 1 86 86 GLU CG C 13 36.520 0.000 . 1 . . . . . 86 GLU CG . 27602 1
198 . 1 1 86 86 GLU N N 15 122.937 0.000 . 1 . . . . . 86 GLU N . 27602 1
199 . 1 1 87 87 ALA C C 13 175.472 0.000 . 1 . . . . . 87 ALA C . 27602 1
200 . 1 1 87 87 ALA CA C 13 52.111 0.045 . 1 . . . . . 87 ALA CA . 27602 1
201 . 1 1 87 87 ALA CB C 13 19.434 0.012 . 1 . . . . . 87 ALA CB . 27602 1
202 . 1 1 87 87 ALA N N 15 135.590 0.060 . 1 . . . . . 87 ALA N . 27602 1
203 . 1 1 88 88 ASP C C 13 175.491 0.000 . 1 . . . . . 88 ASP C . 27602 1
204 . 1 1 88 88 ASP CA C 13 54.211 0.000 . 1 . . . . . 88 ASP CA . 27602 1
205 . 1 1 88 88 ASP CB C 13 39.907 0.000 . 1 . . . . . 88 ASP CB . 27602 1
206 . 1 1 88 88 ASP CG C 13 177.506 0.000 . 1 . . . . . 88 ASP CG . 27602 1
207 . 1 1 88 88 ASP N N 15 119.041 0.000 . 1 . . . . . 88 ASP N . 27602 1
208 . 1 1 89 89 TYR C C 13 176.781 0.000 . 1 . . . . . 89 TYR C . 27602 1
209 . 1 1 89 89 TYR CA C 13 57.862 0.000 . 1 . . . . . 89 TYR CA . 27602 1
210 . 1 1 89 89 TYR CB C 13 42.436 0.000 . 1 . . . . . 89 TYR CB . 27602 1
211 . 1 1 89 89 TYR CG C 13 130.399 0.000 . 1 . . . . . 89 TYR CG . 27602 1
212 . 1 1 89 89 TYR CD1 C 13 132.752 0.000 . 1 . . . . . 89 TYR CD1 . 27602 1
213 . 1 1 89 89 TYR CD2 C 13 132.752 0.000 . 1 . . . . . 89 TYR CD2 . 27602 1
214 . 1 1 89 89 TYR N N 15 118.737 0.002 . 1 . . . . . 89 TYR N . 27602 1
215 . 1 1 90 90 TYR C C 13 175.153 0.000 . 1 . . . . . 90 TYR C . 27602 1
216 . 1 1 90 90 TYR CA C 13 52.783 0.000 . 1 . . . . . 90 TYR CA . 27602 1
217 . 1 1 90 90 TYR CB C 13 42.634 0.000 . 1 . . . . . 90 TYR CB . 27602 1
218 . 1 1 90 90 TYR CG C 13 127.138 0.000 . 1 . . . . . 90 TYR CG . 27602 1
219 . 1 1 90 90 TYR CD1 C 13 132.560 0.367 . 1 . . . . . 90 TYR CD1 . 27602 1
220 . 1 1 90 90 TYR CD2 C 13 132.560 0.367 . 1 . . . . . 90 TYR CD2 . 27602 1
221 . 1 1 90 90 TYR N N 15 124.781 0.001 . 1 . . . . . 90 TYR N . 27602 1
222 . 1 1 91 91 CYS C C 13 172.188 0.000 . 1 . . . . . 91 CYS C . 27602 1
223 . 1 1 91 91 CYS CA C 13 58.544 0.000 . 1 . . . . . 91 CYS CA . 27602 1
224 . 1 1 91 91 CYS CB C 13 42.138 0.000 . 1 . . . . . 91 CYS CB . 27602 1
225 . 1 1 91 91 CYS N N 15 127.515 0.000 . 1 . . . . . 91 CYS N . 27602 1
226 . 1 1 92 92 GLN C C 13 175.053 0.000 . 1 . . . . . 92 GLN C . 27602 1
227 . 1 1 92 92 GLN CA C 13 55.962 0.000 . 1 . . . . . 92 GLN CA . 27602 1
228 . 1 1 92 92 GLN CB C 13 33.230 0.000 . 1 . . . . . 92 GLN CB . 27602 1
229 . 1 1 92 92 GLN CG C 13 35.824 0.000 . 1 . . . . . 92 GLN CG . 27602 1
230 . 1 1 92 92 GLN N N 15 119.544 0.001 . 1 . . . . . 92 GLN N . 27602 1
231 . 1 1 93 93 SER C C 13 172.065 0.000 . 1 . . . . . 93 SER C . 27602 1
232 . 1 1 93 93 SER CA C 13 55.403 0.266 . 1 . . . . . 93 SER CA . 27602 1
233 . 1 1 93 93 SER CB C 13 64.809 0.000 . 1 . . . . . 93 SER CB . 27602 1
234 . 1 1 93 93 SER N N 15 112.754 0.002 . 1 . . . . . 93 SER N . 27602 1
235 . 1 1 94 94 TYR C C 13 174.657 0.001 . 1 . . . . . 94 TYR C . 27602 1
236 . 1 1 94 94 TYR CA C 13 57.517 0.001 . 1 . . . . . 94 TYR CA . 27602 1
237 . 1 1 94 94 TYR CB C 13 40.673 0.000 . 1 . . . . . 94 TYR CB . 27602 1
238 . 1 1 94 94 TYR CD1 C 13 129.948 0.000 . 1 . . . . . 94 TYR CD1 . 27602 1
239 . 1 1 94 94 TYR CD2 C 13 129.948 0.000 . 1 . . . . . 94 TYR CD2 . 27602 1
240 . 1 1 94 94 TYR N N 15 127.206 0.002 . 1 . . . . . 94 TYR N . 27602 1
241 . 1 1 95 95 ASP C C 13 177.106 0.000 . 1 . . . . . 95 ASP C . 27602 1
242 . 1 1 95 95 ASP CA C 13 52.042 0.000 . 1 . . . . . 95 ASP CA . 27602 1
243 . 1 1 95 95 ASP CB C 13 43.074 0.000 . 1 . . . . . 95 ASP CB . 27602 1
244 . 1 1 95 95 ASP CG C 13 180.938 0.000 . 1 . . . . . 95 ASP CG . 27602 1
245 . 1 1 95 95 ASP N N 15 125.308 0.003 . 1 . . . . . 95 ASP N . 27602 1
246 . 1 1 96 96 SER C C 13 173.202 0.001 . 1 . . . . . 96 SER C . 27602 1
247 . 1 1 97 97 SER C C 13 172.343 0.000 . 1 . . . . . 97 SER C . 27602 1
248 . 1 1 97 97 SER CA C 13 57.847 0.000 . 1 . . . . . 97 SER CA . 27602 1
249 . 1 1 97 97 SER CB C 13 70.712 0.000 . 1 . . . . . 97 SER CB . 27602 1
250 . 1 1 97 97 SER N N 15 107.480 0.000 . 1 . . . . . 97 SER N . 27602 1
251 . 1 1 98 98 ASN C C 13 172.688 0.000 . 1 . . . . . 98 ASN C . 27602 1
252 . 1 1 98 98 ASN CA C 13 52.315 0.000 . 1 . . . . . 98 ASN CA . 27602 1
253 . 1 1 98 98 ASN CB C 13 43.103 0.000 . 1 . . . . . 98 ASN CB . 27602 1
254 . 1 1 98 98 ASN CG C 13 177.735 0.000 . 1 . . . . . 98 ASN CG . 27602 1
255 . 1 1 98 98 ASN N N 15 117.327 0.000 . 1 . . . . . 98 ASN N . 27602 1
256 . 1 1 99 99 HIS C C 13 173.248 0.002 . 1 . . . . . 99 HIS C . 27602 1
257 . 1 1 99 99 HIS CA C 13 52.484 0.000 . 1 . . . . . 99 HIS CA . 27602 1
258 . 1 1 99 99 HIS CB C 13 33.498 0.000 . 1 . . . . . 99 HIS CB . 27602 1
259 . 1 1 99 99 HIS CD2 C 13 114.854 0.000 . 1 . . . . . 99 HIS CE1 . 27602 1
260 . 1 1 99 99 HIS N N 15 126.631 0.002 . 1 . . . . . 99 HIS N . 27602 1
261 . 1 1 100 100 VAL C C 13 174.922 0.000 . 1 . . . . . 100 VAL C . 27602 1
262 . 1 1 100 100 VAL CA C 13 61.319 0.000 . 1 . . . . . 100 VAL CA . 27602 1
263 . 1 1 100 100 VAL CB C 13 35.070 0.000 . 1 . . . . . 100 VAL CB . 27602 1
264 . 1 1 100 100 VAL CG1 C 13 19.642 0.000 . 1 . . . . . 100 VAL CG1 . 27602 1
265 . 1 1 100 100 VAL CG2 C 13 19.642 0.000 . 1 . . . . . 100 VAL CG2 . 27602 1
266 . 1 1 100 100 VAL N N 15 128.022 0.002 . 1 . . . . . 100 VAL N . 27602 1
267 . 1 1 101 101 VAL C C 13 174.966 0.001 . 1 . . . . . 101 VAL C . 27602 1
268 . 1 1 101 101 VAL CA C 13 61.663 0.000 . 1 . . . . . 101 VAL CA . 27602 1
269 . 1 1 101 101 VAL CB C 13 33.089 0.000 . 1 . . . . . 101 VAL CB . 27602 1
270 . 1 1 101 101 VAL CG1 C 13 22.183 0.000 . 1 . . . . . 101 VAL CG1 . 27602 1
271 . 1 1 101 101 VAL CG2 C 13 22.183 0.000 . 1 . . . . . 101 VAL CG2 . 27602 1
272 . 1 1 101 101 VAL N N 15 128.287 0.002 . 1 . . . . . 101 VAL N . 27602 1
273 . 1 1 102 102 PHE C C 13 175.729 0.000 . 1 . . . . . 102 PHE C . 27602 1
274 . 1 1 102 102 PHE CA C 13 57.124 0.000 . 1 . . . . . 102 PHE CA . 27602 1
275 . 1 1 102 102 PHE CB C 13 41.347 0.000 . 1 . . . . . 102 PHE CB . 27602 1
276 . 1 1 102 102 PHE CG C 13 134.151 0.000 . 1 . . . . . 102 PHE CG . 27602 1
277 . 1 1 102 102 PHE CZ C 13 128.829 0.000 . 1 . . . . . 102 PHE CZ . 27602 1
278 . 1 1 102 102 PHE N N 15 116.252 0.002 . 1 . . . . . 102 PHE N . 27602 1
279 . 1 1 103 103 GLY C C 13 174.929 0.002 . 1 . . . . . 103 GLY C . 27602 1
280 . 1 1 103 103 GLY CA C 13 46.354 0.000 . 1 . . . . . 103 GLY CA . 27602 1
281 . 1 1 103 103 GLY N N 15 109.398 0.060 . 1 . . . . . 103 GLY N . 27602 1
282 . 1 1 104 104 GLY C C 13 173.260 0.003 . 1 . . . . . 104 GLY C . 27602 1
283 . 1 1 104 104 GLY CA C 13 45.025 0.002 . 1 . . . . . 104 GLY CA . 27602 1
284 . 1 1 104 104 GLY N N 15 110.341 0.173 . 1 . . . . . 104 GLY N . 27602 1
285 . 1 1 105 105 GLY C C 13 173.547 0.001 . 1 . . . . . 105 GLY C . 27602 1
286 . 1 1 105 105 GLY CA C 13 45.073 0.014 . 1 . . . . . 105 GLY CA . 27602 1
287 . 1 1 105 105 GLY N N 15 106.920 0.024 . 1 . . . . . 105 GLY N . 27602 1
288 . 1 1 106 106 THR C C 13 173.579 0.004 . 1 . . . . . 106 THR C . 27602 1
289 . 1 1 106 106 THR CA C 13 62.036 0.000 . 1 . . . . . 106 THR CA . 27602 1
290 . 1 1 106 106 THR CB C 13 69.105 0.000 . 1 . . . . . 106 THR CB . 27602 1
291 . 1 1 106 106 THR CG2 C 13 22.633 0.001 . 1 . . . . . 106 THR CG2 . 27602 1
292 . 1 1 106 106 THR N N 15 124.508 0.002 . 1 . . . . . 106 THR N . 27602 1
293 . 1 1 107 107 LYS C C 13 174.499 0.000 . 1 . . . . . 107 LYS C . 27602 1
294 . 1 1 107 107 LYS CA C 13 51.890 0.000 . 1 . . . . . 107 LYS CA . 27602 1
295 . 1 1 107 107 LYS CB C 13 31.743 0.000 . 1 . . . . . 107 LYS CB . 27602 1
296 . 1 1 107 107 LYS CE C 13 41.141 0.000 . 1 . . . . . 107 LYS CE . 27602 1
297 . 1 1 107 107 LYS N N 15 124.467 0.002 . 1 . . . . . 107 LYS N . 27602 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_shifts_polymorphB
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shifts_polymorphB
_Assigned_chem_shift_list.Entry_ID 27602
_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 0.1
_Assigned_chem_shift_list.Chem_shift_15N_err 0.1
_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 chemical shifts from Polymorph B recorded on Sample 2.'
_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
9 '2D DARR C-C 20 ms' . . . 27602 2
10 '3D CCC' . . . 27602 2
11 '3D NCACB' . . . 27602 2
12 '3D NCACX' . . . 27602 2
13 '3D NCOCX' . . . 27602 2
14 '2D NCA' . . . 27602 2
15 '2D NCO' . . . 27602 2
16 '3D CANCO' . . . 27602 2
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 $TOPSPIN . . 27602 2
2 $CcpNmr . . 27602 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.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 18 18 VAL C C 13 174.792 0.017 . 1 . . . . . 18 VAL C . 27602 2
2 . 1 1 18 18 VAL CA C 13 61.237 0.000 . 1 . . . . . 18 VAL CA . 27602 2
3 . 1 1 19 19 THR C C 13 173.472 0.063 . 1 . . . . . 19 THR C . 27602 2
4 . 1 1 19 19 THR CA C 13 61.486 0.019 . 1 . . . . . 19 THR CA . 27602 2
5 . 1 1 19 19 THR CB C 13 70.564 0.017 . 1 . . . . . 19 THR CB . 27602 2
6 . 1 1 19 19 THR CG2 C 13 21.542 0.022 . 1 . . . . . 19 THR CG2 . 27602 2
7 . 1 1 19 19 THR N N 15 126.469 0.011 . 1 . . . . . 19 THR N . 27602 2
8 . 1 1 20 20 ILE C C 13 175.826 0.049 . 1 . . . . . 20 ILE C . 27602 2
9 . 1 1 20 20 ILE CA C 13 57.582 0.040 . 1 . . . . . 20 ILE CA . 27602 2
10 . 1 1 20 20 ILE CB C 13 39.434 0.046 . 1 . . . . . 20 ILE CB . 27602 2
11 . 1 1 20 20 ILE CG1 C 13 27.645 0.018 . 1 . . . . . 20 ILE CG1 . 27602 2
12 . 1 1 20 20 ILE CG2 C 13 17.830 0.011 . 1 . . . . . 20 ILE CG2 . 27602 2
13 . 1 1 20 20 ILE N N 15 125.824 0.075 . 1 . . . . . 20 ILE N . 27602 2
14 . 1 1 21 21 SER C C 13 172.833 0.021 . 1 . . . . . 21 SER C . 27602 2
15 . 1 1 21 21 SER CA C 13 56.492 0.020 . 1 . . . . . 21 SER CA . 27602 2
16 . 1 1 21 21 SER CB C 13 65.681 0.089 . 1 . . . . . 21 SER CB . 27602 2
17 . 1 1 21 21 SER N N 15 118.269 0.020 . 1 . . . . . 21 SER N . 27602 2
18 . 1 1 22 22 CYS C C 13 174.808 0.031 . 1 . . . . . 22 CYS C . 27602 2
19 . 1 1 22 22 CYS CA C 13 54.521 0.023 . 1 . . . . . 22 CYS CA . 27602 2
20 . 1 1 22 22 CYS CB C 13 39.615 0.054 . 1 . . . . . 22 CYS CB . 27602 2
21 . 1 1 22 22 CYS N N 15 120.652 0.015 . 1 . . . . . 22 CYS N . 27602 2
22 . 1 1 23 23 THR C C 13 175.278 0.019 . 1 . . . . . 23 THR C . 27602 2
23 . 1 1 23 23 THR CA C 13 62.592 0.021 . 1 . . . . . 23 THR CA . 27602 2
24 . 1 1 23 23 THR CB C 13 71.290 0.064 . 1 . . . . . 23 THR CB . 27602 2
25 . 1 1 23 23 THR CG2 C 13 22.435 0.014 . 1 . . . . . 23 THR CG2 . 27602 2
26 . 1 1 23 23 THR N N 15 121.708 0.044 . 1 . . . . . 23 THR N . 27602 2
27 . 1 1 24 24 GLY C C 13 174.798 0.018 . 1 . . . . . 24 GLY C . 27602 2
28 . 1 1 24 24 GLY CA C 13 47.368 0.024 . 1 . . . . . 24 GLY CA . 27602 2
29 . 1 1 24 24 GLY N N 15 107.136 0.015 . 1 . . . . . 24 GLY N . 27602 2
30 . 1 1 25 25 SER C C 13 172.904 0.019 . 1 . . . . . 25 SER C . 27602 2
31 . 1 1 25 25 SER CA C 13 58.853 0.016 . 1 . . . . . 25 SER CA . 27602 2
32 . 1 1 25 25 SER CB C 13 64.937 0.035 . 1 . . . . . 25 SER CB . 27602 2
33 . 1 1 25 25 SER N N 15 117.546 0.048 . 1 . . . . . 25 SER N . 27602 2
34 . 1 1 26 26 SER C C 13 173.573 0.036 . 1 . . . . . 26 SER C . 27602 2
35 . 1 1 26 26 SER CA C 13 56.692 0.037 . 1 . . . . . 26 SER CA . 27602 2
36 . 1 1 26 26 SER CB C 13 66.339 0.041 . 1 . . . . . 26 SER CB . 27602 2
37 . 1 1 26 26 SER N N 15 114.952 0.014 . 1 . . . . . 26 SER N . 27602 2
38 . 1 1 27 27 GLY C C 13 172.104 0.029 . 1 . . . . . 27 GLY C . 27602 2
39 . 1 1 27 27 GLY CA C 13 45.200 0.049 . 1 . . . . . 27 GLY CA . 27602 2
40 . 1 1 27 27 GLY N N 15 106.748 0.050 . 1 . . . . . 27 GLY N . 27602 2
41 . 1 1 28 28 SER C C 13 174.055 0.017 . 1 . . . . . 28 SER C . 27602 2
42 . 1 1 28 28 SER CA C 13 56.057 0.022 . 1 . . . . . 28 SER CA . 27602 2
43 . 1 1 28 28 SER CB C 13 65.169 0.019 . 1 . . . . . 28 SER CB . 27602 2
44 . 1 1 28 28 SER N N 15 117.136 0.004 . 1 . . . . . 28 SER N . 27602 2
45 . 1 1 29 29 ILE C C 13 173.658 0.048 . 1 . . . . . 29 ILE C . 27602 2
46 . 1 1 29 29 ILE CA C 13 61.472 0.059 . 1 . . . . . 29 ILE CA . 27602 2
47 . 1 1 29 29 ILE CB C 13 40.723 0.043 . 1 . . . . . 29 ILE CB . 27602 2
48 . 1 1 29 29 ILE CD1 C 13 17.594 0.051 . 1 . . . . . 29 ILE CD1 . 27602 2
49 . 1 1 29 29 ILE N N 15 123.088 0.019 . 1 . . . . . 29 ILE N . 27602 2
50 . 1 1 30 30 ALA C C 13 175.882 0.057 . 1 . . . . . 30 ALA C . 27602 2
51 . 1 1 30 30 ALA CA C 13 50.146 0.075 . 1 . . . . . 30 ALA CA . 27602 2
52 . 1 1 30 30 ALA CB C 13 17.456 0.043 . 1 . . . . . 30 ALA CB . 27602 2
53 . 1 1 30 30 ALA N N 15 140.636 0.106 . 1 . . . . . 30 ALA N . 27602 2
54 . 1 1 31 31 SER C C 13 171.410 0.038 . 1 . . . . . 31 SER C . 27602 2
55 . 1 1 31 31 SER CA C 13 59.406 0.041 . 1 . . . . . 31 SER CA . 27602 2
56 . 1 1 31 31 SER CB C 13 69.047 0.045 . 1 . . . . . 31 SER CB . 27602 2
57 . 1 1 31 31 SER N N 15 115.297 0.087 . 1 . . . . . 31 SER N . 27602 2
58 . 1 1 32 32 ASN C C 13 171.999 0.018 . 1 . . . . . 32 ASN C . 27602 2
59 . 1 1 32 32 ASN CA C 13 53.614 0.041 . 1 . . . . . 32 ASN CA . 27602 2
60 . 1 1 32 32 ASN CB C 13 35.709 0.071 . 1 . . . . . 32 ASN CB . 27602 2
61 . 1 1 32 32 ASN CG C 13 178.410 0.042 . 1 . . . . . 32 ASN CG . 27602 2
62 . 1 1 32 32 ASN N N 15 117.697 0.040 . 1 . . . . . 32 ASN N . 27602 2
63 . 1 1 32 32 ASN ND2 N 15 111.795 0.018 . 1 . . . . . 32 ASN ND2 . 27602 2
64 . 1 1 33 33 TYR C C 13 174.256 0.023 . 1 . . . . . 33 TYR C . 27602 2
65 . 1 1 33 33 TYR CA C 13 53.217 0.077 . 1 . . . . . 33 TYR CA . 27602 2
66 . 1 1 33 33 TYR CB C 13 40.265 0.051 . 1 . . . . . 33 TYR CB . 27602 2
67 . 1 1 33 33 TYR N N 15 121.882 0.081 . 1 . . . . . 33 TYR N . 27602 2
68 . 1 1 39 39 GLN C C 13 173.807 0.006 . 1 . . . . . 39 GLN C . 27602 2
69 . 1 1 39 39 GLN CA C 13 56.513 0.000 . 1 . . . . . 39 GLN CA . 27602 2
70 . 1 1 40 40 ARG C C 13 174.276 0.023 . 1 . . . . . 40 ARG C . 27602 2
71 . 1 1 40 40 ARG CA C 13 54.082 0.020 . 1 . . . . . 40 ARG CA . 27602 2
72 . 1 1 40 40 ARG CB C 13 36.000 0.003 . 1 . . . . . 40 ARG CB . 27602 2
73 . 1 1 40 40 ARG CD C 13 45.692 0.026 . 1 . . . . . 40 ARG CD . 27602 2
74 . 1 1 40 40 ARG N N 15 125.788 0.030 . 1 . . . . . 40 ARG N . 27602 2
75 . 1 1 41 41 PRO C C 13 172.829 0.010 . 1 . . . . . 41 PRO C . 27602 2
76 . 1 1 41 41 PRO CA C 13 61.595 0.055 . 1 . . . . . 41 PRO CA . 27602 2
77 . 1 1 41 41 PRO CB C 13 31.997 0.008 . 1 . . . . . 41 PRO CB . 27602 2
78 . 1 1 41 41 PRO N N 15 128.107 0.018 . 1 . . . . . 41 PRO N . 27602 2
79 . 1 1 42 42 GLY C C 13 172.796 0.017 . 1 . . . . . 42 GLY C . 27602 2
80 . 1 1 42 42 GLY CA C 13 44.593 0.021 . 1 . . . . . 42 GLY CA . 27602 2
81 . 1 1 42 42 GLY N N 15 117.169 0.032 . 1 . . . . . 42 GLY N . 27602 2
82 . 1 1 43 43 SER C C 13 172.147 0.022 . 1 . . . . . 43 SER C . 27602 2
83 . 1 1 43 43 SER CA C 13 56.893 0.041 . 1 . . . . . 43 SER CA . 27602 2
84 . 1 1 43 43 SER CB C 13 66.168 0.034 . 1 . . . . . 43 SER CB . 27602 2
85 . 1 1 43 43 SER N N 15 116.771 0.053 . 1 . . . . . 43 SER N . 27602 2
86 . 1 1 44 44 SER CA C 13 56.112 0.060 . 1 . . . . . 44 SER CA . 27602 2
87 . 1 1 44 44 SER CB C 13 65.263 0.045 . 1 . . . . . 44 SER CB . 27602 2
88 . 1 1 44 44 SER N N 15 116.880 0.078 . 1 . . . . . 44 SER N . 27602 2
89 . 1 1 63 63 PHE C C 13 175.142 0.013 . 1 . . . . . 63 PHE C . 27602 2
90 . 1 1 64 64 SER C C 13 172.358 0.014 . 1 . . . . . 64 SER C . 27602 2
91 . 1 1 64 64 SER CA C 13 56.750 0.018 . 1 . . . . . 64 SER CA . 27602 2
92 . 1 1 64 64 SER CB C 13 64.372 0.055 . 1 . . . . . 64 SER CB . 27602 2
93 . 1 1 64 64 SER N N 15 126.377 0.012 . 1 . . . . . 64 SER N . 27602 2
94 . 1 1 65 65 GLY C C 13 172.514 0.014 . 1 . . . . . 65 GLY C . 27602 2
95 . 1 1 65 65 GLY CA C 13 44.213 0.017 . 1 . . . . . 65 GLY CA . 27602 2
96 . 1 1 65 65 GLY N N 15 112.798 0.013 . 1 . . . . . 65 GLY N . 27602 2
97 . 1 1 66 66 SER C C 13 172.677 0.020 . 1 . . . . . 66 SER C . 27602 2
98 . 1 1 66 66 SER CA C 13 56.888 0.037 . 1 . . . . . 66 SER CA . 27602 2
99 . 1 1 66 66 SER CB C 13 66.563 0.040 . 1 . . . . . 66 SER CB . 27602 2
100 . 1 1 66 66 SER N N 15 118.136 0.012 . 1 . . . . . 66 SER N . 27602 2
101 . 1 1 67 67 ILE C C 13 175.025 0.032 . 1 . . . . . 67 ILE C . 27602 2
102 . 1 1 67 67 ILE CA C 13 60.796 0.034 . 1 . . . . . 67 ILE CA . 27602 2
103 . 1 1 67 67 ILE CB C 13 42.240 0.070 . 1 . . . . . 67 ILE CB . 27602 2
104 . 1 1 67 67 ILE CG1 C 13 28.108 0.052 . 1 . . . . . 67 ILE CG1 . 27602 2
105 . 1 1 67 67 ILE CG2 C 13 17.564 0.027 . 1 . . . . . 67 ILE CG2 . 27602 2
106 . 1 1 67 67 ILE CD1 C 13 13.996 0.000 . 1 . . . . . 67 ILE CD1 . 27602 2
107 . 1 1 67 67 ILE N N 15 122.683 0.076 . 1 . . . . . 67 ILE N . 27602 2
108 . 1 1 68 68 ASP C C 13 176.151 0.024 . 1 . . . . . 68 ASP C . 27602 2
109 . 1 1 68 68 ASP CA C 13 52.685 0.030 . 1 . . . . . 68 ASP CA . 27602 2
110 . 1 1 68 68 ASP CB C 13 44.714 0.039 . 1 . . . . . 68 ASP CB . 27602 2
111 . 1 1 68 68 ASP CG C 13 179.185 0.022 . 1 . . . . . 68 ASP CG . 27602 2
112 . 1 1 68 68 ASP N N 15 127.862 0.021 . 1 . . . . . 68 ASP N . 27602 2
113 . 1 1 69 69 SER C C 13 173.301 0.025 . 1 . . . . . 69 SER C . 27602 2
114 . 1 1 69 69 SER CA C 13 57.955 0.024 . 1 . . . . . 69 SER CA . 27602 2
115 . 1 1 69 69 SER CB C 13 63.855 0.044 . 1 . . . . . 69 SER CB . 27602 2
116 . 1 1 69 69 SER N N 15 121.492 0.056 . 1 . . . . . 69 SER N . 27602 2
117 . 1 1 70 70 SER C C 13 172.894 0.019 . 1 . . . . . 70 SER C . 27602 2
118 . 1 1 70 70 SER CA C 13 59.517 0.027 . 1 . . . . . 70 SER CA . 27602 2
119 . 1 1 70 70 SER CB C 13 68.040 0.043 . 1 . . . . . 70 SER CB . 27602 2
120 . 1 1 70 70 SER N N 15 126.214 0.047 . 1 . . . . . 70 SER N . 27602 2
121 . 1 1 71 71 SER C C 13 173.834 0.033 . 1 . . . . . 71 SER C . 27602 2
122 . 1 1 71 71 SER CA C 13 59.363 0.032 . 1 . . . . . 71 SER CA . 27602 2
123 . 1 1 71 71 SER CB C 13 61.255 0.053 . 1 . . . . . 71 SER CB . 27602 2
124 . 1 1 71 71 SER N N 15 109.608 0.033 . 1 . . . . . 71 SER N . 27602 2
125 . 1 1 72 72 ASN C C 13 175.289 0.078 . 1 . . . . . 72 ASN C . 27602 2
126 . 1 1 72 72 ASN CA C 13 52.448 0.047 . 1 . . . . . 72 ASN CA . 27602 2
127 . 1 1 72 72 ASN CB C 13 41.170 0.052 . 1 . . . . . 72 ASN CB . 27602 2
128 . 1 1 72 72 ASN CG C 13 176.470 0.028 . 1 . . . . . 72 ASN CG . 27602 2
129 . 1 1 72 72 ASN N N 15 116.951 0.115 . 1 . . . . . 72 ASN N . 27602 2
130 . 1 1 73 73 SER C C 13 172.836 0.028 . 1 . . . . . 73 SER C . 27602 2
131 . 1 1 73 73 SER CA C 13 56.911 0.040 . 1 . . . . . 73 SER CA . 27602 2
132 . 1 1 73 73 SER CB C 13 66.057 0.077 . 1 . . . . . 73 SER CB . 27602 2
133 . 1 1 73 73 SER N N 15 114.089 0.056 . 1 . . . . . 73 SER N . 27602 2
134 . 1 1 74 74 ALA C C 13 176.399 0.026 . 1 . . . . . 74 ALA C . 27602 2
135 . 1 1 74 74 ALA CA C 13 50.430 0.030 . 1 . . . . . 74 ALA CA . 27602 2
136 . 1 1 74 74 ALA CB C 13 23.285 0.045 . 1 . . . . . 74 ALA CB . 27602 2
137 . 1 1 74 74 ALA N N 15 125.716 0.037 . 1 . . . . . 74 ALA N . 27602 2
138 . 1 1 75 75 SER C C 13 172.778 0.027 . 1 . . . . . 75 SER C . 27602 2
139 . 1 1 75 75 SER CA C 13 56.716 0.065 . 1 . . . . . 75 SER CA . 27602 2
140 . 1 1 75 75 SER CB C 13 66.396 0.084 . 1 . . . . . 75 SER CB . 27602 2
141 . 1 1 75 75 SER N N 15 118.988 0.027 . 1 . . . . . 75 SER N . 27602 2
142 . 1 1 81 81 LEU C C 13 175.796 0.059 . 1 . . . . . 81 LEU C . 27602 2
143 . 1 1 82 82 LYS C C 13 175.063 0.032 . 1 . . . . . 82 LYS C . 27602 2
144 . 1 1 82 82 LYS CA C 13 54.898 0.035 . 1 . . . . . 82 LYS CA . 27602 2
145 . 1 1 82 82 LYS CB C 13 37.145 0.062 . 1 . . . . . 82 LYS CB . 27602 2
146 . 1 1 82 82 LYS CG C 13 26.964 0.025 . 1 . . . . . 82 LYS CG . 27602 2
147 . 1 1 82 82 LYS CD C 13 29.617 0.043 . 1 . . . . . 82 LYS CD . 27602 2
148 . 1 1 82 82 LYS CE C 13 44.529 0.020 . 1 . . . . . 82 LYS CE . 27602 2
149 . 1 1 82 82 LYS N N 15 131.408 0.079 . 1 . . . . . 82 LYS N . 27602 2
150 . 1 1 83 83 THR C C 13 173.573 0.039 . 1 . . . . . 83 THR C . 27602 2
151 . 1 1 83 83 THR CA C 13 59.746 0.031 . 1 . . . . . 83 THR CA . 27602 2
152 . 1 1 83 83 THR CB C 13 69.779 0.056 . 1 . . . . . 83 THR CB . 27602 2
153 . 1 1 83 83 THR CG2 C 13 20.057 0.019 . 1 . . . . . 83 THR CG2 . 27602 2
154 . 1 1 83 83 THR N N 15 119.241 0.018 . 1 . . . . . 83 THR N . 27602 2
155 . 1 1 84 84 GLU C C 13 174.299 0.070 . 1 . . . . . 84 GLU C . 27602 2
156 . 1 1 84 84 GLU CA C 13 55.391 0.034 . 1 . . . . . 84 GLU CA . 27602 2
157 . 1 1 84 84 GLU CB C 13 36.091 0.030 . 1 . . . . . 84 GLU CB . 27602 2
158 . 1 1 84 84 GLU CD C 13 183.330 0.025 . 1 . . . . . 84 GLU CD . 27602 2
159 . 1 1 84 84 GLU N N 15 128.540 0.059 . 1 . . . . . 84 GLU N . 27602 2
160 . 1 1 85 85 ASP C C 13 175.342 0.035 . 1 . . . . . 85 ASP C . 27602 2
161 . 1 1 85 85 ASP CA C 13 52.825 0.033 . 1 . . . . . 85 ASP CA . 27602 2
162 . 1 1 85 85 ASP CB C 13 44.118 0.025 . 1 . . . . . 85 ASP CB . 27602 2
163 . 1 1 85 85 ASP N N 15 129.052 0.121 . 1 . . . . . 85 ASP N . 27602 2
164 . 1 1 86 86 GLU C C 13 173.391 0.023 . 1 . . . . . 86 GLU C . 27602 2
165 . 1 1 86 86 GLU CA C 13 57.153 0.039 . 1 . . . . . 86 GLU CA . 27602 2
166 . 1 1 86 86 GLU CB C 13 26.102 0.085 . 1 . . . . . 86 GLU CB . 27602 2
167 . 1 1 86 86 GLU N N 15 120.292 0.079 . 1 . . . . . 86 GLU N . 27602 2
168 . 1 1 87 87 ALA C C 13 179.552 0.023 . 1 . . . . . 87 ALA C . 27602 2
169 . 1 1 87 87 ALA CA C 13 53.446 0.022 . 1 . . . . . 87 ALA CA . 27602 2
170 . 1 1 87 87 ALA CB C 13 21.098 0.023 . 1 . . . . . 87 ALA CB . 27602 2
171 . 1 1 87 87 ALA N N 15 122.080 0.048 . 1 . . . . . 87 ALA N . 27602 2
172 . 1 1 88 88 ASP C C 13 172.903 0.031 . 1 . . . . . 88 ASP C . 27602 2
173 . 1 1 88 88 ASP CA C 13 53.947 0.031 . 1 . . . . . 88 ASP CA . 27602 2
174 . 1 1 88 88 ASP CB C 13 43.075 0.031 . 1 . . . . . 88 ASP CB . 27602 2
175 . 1 1 88 88 ASP CG C 13 182.857 0.030 . 1 . . . . . 88 ASP CG . 27602 2
176 . 1 1 88 88 ASP N N 15 123.290 0.041 . 1 . . . . . 88 ASP N . 27602 2
177 . 1 1 89 89 TYR C C 13 174.534 0.040 . 1 . . . . . 89 TYR C . 27602 2
178 . 1 1 89 89 TYR CA C 13 51.726 0.032 . 1 . . . . . 89 TYR CA . 27602 2
179 . 1 1 89 89 TYR CB C 13 40.322 0.078 . 1 . . . . . 89 TYR CB . 27602 2
180 . 1 1 89 89 TYR CG C 13 125.270 0.021 . 1 . . . . . 89 TYR CG . 27602 2
181 . 1 1 89 89 TYR CD1 C 13 135.855 0.029 . 1 . . . . . 89 TYR CD1 . 27602 2
182 . 1 1 89 89 TYR CD2 C 13 135.855 0.029 . 1 . . . . . 89 TYR CD2 . 27602 2
183 . 1 1 89 89 TYR N N 15 124.055 0.049 . 1 . . . . . 89 TYR N . 27602 2
184 . 1 1 90 90 TYR C C 13 177.064 0.043 . 1 . . . . . 90 TYR C . 27602 2
185 . 1 1 90 90 TYR CA C 13 51.518 0.038 . 1 . . . . . 90 TYR CA . 27602 2
186 . 1 1 90 90 TYR CB C 13 40.641 0.063 . 1 . . . . . 90 TYR CB . 27602 2
187 . 1 1 90 90 TYR N N 15 123.085 0.058 . 1 . . . . . 90 TYR N . 27602 2
188 . 1 1 91 91 CYS C C 13 173.576 0.022 . 1 . . . . . 91 CYS C . 27602 2
189 . 1 1 91 91 CYS CA C 13 58.667 0.037 . 1 . . . . . 91 CYS CA . 27602 2
190 . 1 1 91 91 CYS CB C 13 39.788 0.090 . 1 . . . . . 91 CYS CB . 27602 2
191 . 1 1 91 91 CYS N N 15 120.631 0.051 . 1 . . . . . 91 CYS N . 27602 2
192 . 1 1 92 92 GLN C C 13 173.086 0.018 . 1 . . . . . 92 GLN C . 27602 2
193 . 1 1 92 92 GLN CA C 13 54.843 0.040 . 1 . . . . . 92 GLN CA . 27602 2
194 . 1 1 92 92 GLN CB C 13 32.381 0.031 . 1 . . . . . 92 GLN CB . 27602 2
195 . 1 1 92 92 GLN N N 15 122.541 0.097 . 1 . . . . . 92 GLN N . 27602 2
196 . 1 1 93 93 SER C C 13 171.349 0.046 . 1 . . . . . 93 SER C . 27602 2
197 . 1 1 93 93 SER CA C 13 55.031 0.034 . 1 . . . . . 93 SER CA . 27602 2
198 . 1 1 93 93 SER CB C 13 65.142 0.050 . 1 . . . . . 93 SER CB . 27602 2
199 . 1 1 93 93 SER N N 15 116.217 0.035 . 1 . . . . . 93 SER N . 27602 2
200 . 1 1 94 94 TYR C C 13 174.270 0.021 . 1 . . . . . 94 TYR C . 27602 2
201 . 1 1 94 94 TYR CA C 13 55.623 0.020 . 1 . . . . . 94 TYR CA . 27602 2
202 . 1 1 94 94 TYR CB C 13 38.138 0.044 . 1 . . . . . 94 TYR CB . 27602 2
203 . 1 1 94 94 TYR CD1 C 13 132.921 0.014 . 1 . . . . . 94 TYR CD1 . 27602 2
204 . 1 1 94 94 TYR CD2 C 13 132.921 0.014 . 1 . . . . . 94 TYR CD2 . 27602 2
205 . 1 1 94 94 TYR CE1 C 13 117.621 0.000 . 1 . . . . . 94 TYR CE1 . 27602 2
206 . 1 1 94 94 TYR CE2 C 13 117.621 0.000 . 1 . . . . . 94 TYR CE2 . 27602 2
207 . 1 1 94 94 TYR CZ C 13 157.128 0.000 . 1 . . . . . 94 TYR CZ . 27602 2
208 . 1 1 94 94 TYR N N 15 133.258 0.120 . 1 . . . . . 94 TYR N . 27602 2
209 . 1 1 95 95 ASP C C 13 174.762 0.027 . 1 . . . . . 95 ASP C . 27602 2
210 . 1 1 95 95 ASP CA C 13 52.411 0.037 . 1 . . . . . 95 ASP CA . 27602 2
211 . 1 1 95 95 ASP CB C 13 41.395 0.013 . 1 . . . . . 95 ASP CB . 27602 2
212 . 1 1 95 95 ASP CG C 13 180.624 0.009 . 1 . . . . . 95 ASP CG . 27602 2
213 . 1 1 95 95 ASP N N 15 126.344 0.029 . 1 . . . . . 95 ASP N . 27602 2
214 . 1 1 96 96 SER C C 13 174.404 0.035 . 1 . . . . . 96 SER C . 27602 2
215 . 1 1 96 96 SER CA C 13 55.810 0.016 . 1 . . . . . 96 SER CA . 27602 2
216 . 1 1 96 96 SER CB C 13 64.508 0.044 . 1 . . . . . 96 SER CB . 27602 2
217 . 1 1 96 96 SER N N 15 121.163 0.055 . 1 . . . . . 96 SER N . 27602 2
218 . 1 1 97 97 SER C C 13 173.644 0.015 . 1 . . . . . 97 SER C . 27602 2
219 . 1 1 97 97 SER CA C 13 58.961 0.035 . 1 . . . . . 97 SER CA . 27602 2
220 . 1 1 97 97 SER CB C 13 65.456 0.053 . 1 . . . . . 97 SER CB . 27602 2
221 . 1 1 97 97 SER N N 15 120.707 0.050 . 1 . . . . . 97 SER N . 27602 2
222 . 1 1 98 98 ASN C C 13 171.618 0.033 . 1 . . . . . 98 ASN C . 27602 2
223 . 1 1 98 98 ASN CA C 13 53.532 0.040 . 1 . . . . . 98 ASN CA . 27602 2
224 . 1 1 98 98 ASN CB C 13 38.853 0.032 . 1 . . . . . 98 ASN CB . 27602 2
225 . 1 1 98 98 ASN CG C 13 176.316 0.015 . 1 . . . . . 98 ASN CG . 27602 2
226 . 1 1 98 98 ASN N N 15 119.609 0.034 . 1 . . . . . 98 ASN N . 27602 2
227 . 1 1 98 98 ASN ND2 N 15 114.714 0.003 . 1 . . . . . 98 ASN ND2 . 27602 2
228 . 1 1 99 99 HIS C C 13 172.592 0.012 . 1 . . . . . 99 HIS C . 27602 2
229 . 1 1 99 99 HIS CA C 13 56.012 0.031 . 1 . . . . . 99 HIS CA . 27602 2
230 . 1 1 99 99 HIS CB C 13 34.983 0.036 . 1 . . . . . 99 HIS CB . 27602 2
231 . 1 1 99 99 HIS CD2 C 13 117.257 0.038 . 1 . . . . . 99 HIS CD2 . 27602 2
232 . 1 1 99 99 HIS CE1 C 13 137.492 0.007 . 1 . . . . . 99 HIS CE1 . 27602 2
233 . 1 1 99 99 HIS N N 15 127.761 0.018 . 1 . . . . . 99 HIS N . 27602 2
234 . 1 1 100 100 VAL C C 13 174.109 0.016 . 1 . . . . . 100 VAL C . 27602 2
235 . 1 1 100 100 VAL CA C 13 59.668 0.032 . 1 . . . . . 100 VAL CA . 27602 2
236 . 1 1 100 100 VAL CB C 13 33.913 0.036 . 1 . . . . . 100 VAL CB . 27602 2
237 . 1 1 100 100 VAL CG1 C 13 21.658 0.064 . 2 . . . . . 100 VAL CG1 . 27602 2
238 . 1 1 100 100 VAL CG2 C 13 22.215 0.022 . 2 . . . . . 100 VAL CG2 . 27602 2
239 . 1 1 100 100 VAL N N 15 128.377 0.032 . 1 . . . . . 100 VAL N . 27602 2
240 . 1 1 101 101 VAL C C 13 173.883 0.055 . 1 . . . . . 101 VAL C . 27602 2
241 . 1 1 101 101 VAL CA C 13 59.301 0.050 . 1 . . . . . 101 VAL CA . 27602 2
242 . 1 1 101 101 VAL CB C 13 36.614 0.079 . 1 . . . . . 101 VAL CB . 27602 2
243 . 1 1 101 101 VAL CG1 C 13 23.490 0.028 . 2 . . . . . 101 VAL CG1 . 27602 2
244 . 1 1 101 101 VAL CG2 C 13 23.793 0.031 . 2 . . . . . 101 VAL CG2 . 27602 2
245 . 1 1 101 101 VAL N N 15 121.772 0.076 . 1 . . . . . 101 VAL N . 27602 2
246 . 1 1 102 102 PHE C C 13 175.992 0.020 . 1 . . . . . 102 PHE C . 27602 2
247 . 1 1 102 102 PHE CA C 13 55.950 0.021 . 1 . . . . . 102 PHE CA . 27602 2
248 . 1 1 102 102 PHE CB C 13 40.946 0.026 . 1 . . . . . 102 PHE CB . 27602 2
249 . 1 1 102 102 PHE N N 15 125.666 0.026 . 1 . . . . . 102 PHE N . 27602 2
250 . 1 1 103 103 GLY C C 13 174.524 0.039 . 1 . . . . . 103 GLY C . 27602 2
251 . 1 1 103 103 GLY CA C 13 46.328 0.027 . 1 . . . . . 103 GLY CA . 27602 2
252 . 1 1 103 103 GLY N N 15 114.652 0.051 . 1 . . . . . 103 GLY N . 27602 2
253 . 1 1 104 104 GLY C C 13 171.705 0.016 . 1 . . . . . 104 GLY C . 27602 2
254 . 1 1 104 104 GLY CA C 13 46.938 0.038 . 1 . . . . . 104 GLY CA . 27602 2
255 . 1 1 104 104 GLY N N 15 107.030 0.010 . 1 . . . . . 104 GLY N . 27602 2
256 . 1 1 105 105 GLY C C 13 173.211 0.029 . 1 . . . . . 105 GLY C . 27602 2
257 . 1 1 105 105 GLY CA C 13 44.465 0.068 . 1 . . . . . 105 GLY CA . 27602 2
258 . 1 1 105 105 GLY N N 15 112.959 0.013 . 1 . . . . . 105 GLY N . 27602 2
259 . 1 1 106 106 THR C C 13 174.315 0.036 . 1 . . . . . 106 THR C . 27602 2
260 . 1 1 106 106 THR CA C 13 62.456 0.037 . 1 . . . . . 106 THR CA . 27602 2
261 . 1 1 106 106 THR CB C 13 70.901 0.057 . 1 . . . . . 106 THR CB . 27602 2
262 . 1 1 106 106 THR CG2 C 13 23.335 0.036 . 1 . . . . . 106 THR CG2 . 27602 2
263 . 1 1 106 106 THR N N 15 113.754 0.042 . 1 . . . . . 106 THR N . 27602 2
264 . 1 1 107 107 LYS C C 13 172.510 0.034 . 1 . . . . . 107 LYS C . 27602 2
265 . 1 1 107 107 LYS CA C 13 55.777 0.032 . 1 . . . . . 107 LYS CA . 27602 2
266 . 1 1 107 107 LYS CB C 13 35.419 0.077 . 1 . . . . . 107 LYS CB . 27602 2
267 . 1 1 107 107 LYS CG C 13 25.776 0.021 . 1 . . . . . 107 LYS CG . 27602 2
268 . 1 1 107 107 LYS CD C 13 30.079 0.033 . 1 . . . . . 107 LYS CD . 27602 2
269 . 1 1 107 107 LYS CE C 13 42.311 0.045 . 1 . . . . . 107 LYS CE . 27602 2
270 . 1 1 107 107 LYS N N 15 134.728 0.051 . 1 . . . . . 107 LYS N . 27602 2
271 . 1 1 108 108 LEU C C 13 175.425 0.047 . 1 . . . . . 108 LEU C . 27602 2
272 . 1 1 108 108 LEU CA C 13 54.375 0.021 . 1 . . . . . 108 LEU CA . 27602 2
273 . 1 1 108 108 LEU CB C 13 46.870 0.022 . 1 . . . . . 108 LEU CB . 27602 2
274 . 1 1 108 108 LEU CG C 13 27.296 0.000 . 1 . . . . . 108 LEU CG . 27602 2
275 . 1 1 108 108 LEU N N 15 127.837 0.023 . 1 . . . . . 108 LEU N . 27602 2
276 . 1 1 109 109 THR C C 13 173.063 0.029 . 1 . . . . . 109 THR C . 27602 2
277 . 1 1 109 109 THR CA C 13 62.759 0.031 . 1 . . . . . 109 THR CA . 27602 2
278 . 1 1 109 109 THR CB C 13 70.650 0.058 . 1 . . . . . 109 THR CB . 27602 2
279 . 1 1 109 109 THR CG2 C 13 20.085 0.017 . 1 . . . . . 109 THR CG2 . 27602 2
280 . 1 1 109 109 THR N N 15 124.693 0.034 . 1 . . . . . 109 THR N . 27602 2
281 . 1 1 110 110 VAL C C 13 174.020 0.022 . 1 . . . . . 110 VAL C . 27602 2
282 . 1 1 110 110 VAL CA C 13 60.196 0.020 . 1 . . . . . 110 VAL CA . 27602 2
283 . 1 1 110 110 VAL CB C 13 35.229 0.021 . 1 . . . . . 110 VAL CB . 27602 2
284 . 1 1 110 110 VAL CG1 C 13 21.294 0.014 . 1 . . . . . 110 VAL CG1 . 27602 2
285 . 1 1 110 110 VAL N N 15 126.105 0.039 . 1 . . . . . 110 VAL N . 27602 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_shifts_polymorphC
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shifts_polymorphC
_Assigned_chem_shift_list.Entry_ID 27602
_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 .
_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
9 '2D DARR C-C 20 ms' . . . 27602 3
11 '3D NCACB' . . . 27602 3
12 '3D NCACX' . . . 27602 3
13 '3D NCOCX' . . . 27602 3
16 '3D CANCO' . . . 27602 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.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 29 29 ILE C C 13 174.134 0.009 . 1 . . . . . 29 ILE C . 27602 3
2 . 1 1 29 29 ILE CA C 13 62.072 0.000 . 1 . . . . . 29 ILE CA . 27602 3
3 . 1 1 30 30 ALA C C 13 174.788 0.011 . 1 . . . . . 30 ALA C . 27602 3
4 . 1 1 30 30 ALA CA C 13 49.890 0.022 . 1 . . . . . 30 ALA CA . 27602 3
5 . 1 1 30 30 ALA CB C 13 21.299 0.011 . 1 . . . . . 30 ALA CB . 27602 3
6 . 1 1 30 30 ALA N N 15 129.173 0.015 . 1 . . . . . 30 ALA N . 27602 3
7 . 1 1 31 31 SER C C 13 173.555 0.028 . 1 . . . . . 31 SER C . 27602 3
8 . 1 1 31 31 SER CA C 13 55.429 0.023 . 1 . . . . . 31 SER CA . 27602 3
9 . 1 1 31 31 SER CB C 13 63.756 0.043 . 1 . . . . . 31 SER CB . 27602 3
10 . 1 1 31 31 SER N N 15 118.733 0.037 . 1 . . . . . 31 SER N . 27602 3
11 . 1 1 32 32 ASN C C 13 169.459 0.048 . 1 . . . . . 32 ASN C . 27602 3
12 . 1 1 32 32 ASN CA C 13 54.740 0.036 . 1 . . . . . 32 ASN CA . 27602 3
13 . 1 1 32 32 ASN CB C 13 36.068 0.072 . 1 . . . . . 32 ASN CB . 27602 3
14 . 1 1 32 32 ASN CG C 13 178.210 0.021 . 1 . . . . . 32 ASN CG . 27602 3
15 . 1 1 32 32 ASN N N 15 122.767 0.019 . 1 . . . . . 32 ASN N . 27602 3
16 . 1 1 33 33 TYR C C 13 172.862 0.088 . 1 . . . . . 33 TYR C . 27602 3
17 . 1 1 33 33 TYR CA C 13 57.002 0.045 . 1 . . . . . 33 TYR CA . 27602 3
18 . 1 1 33 33 TYR CB C 13 43.732 0.054 . 1 . . . . . 33 TYR CB . 27602 3
19 . 1 1 33 33 TYR N N 15 128.996 0.055 . 1 . . . . . 33 TYR N . 27602 3
20 . 1 1 64 64 SER C C 13 171.798 0.000 . 1 . . . . . 64 SER C . 27602 3
21 . 1 1 65 65 GLY C C 13 172.551 0.003 . 1 . . . . . 65 GLY C . 27602 3
22 . 1 1 65 65 GLY CA C 13 44.453 0.003 . 1 . . . . . 65 GLY CA . 27602 3
23 . 1 1 65 65 GLY N N 15 112.568 0.007 . 1 . . . . . 65 GLY N . 27602 3
24 . 1 1 66 66 SER C C 13 172.575 0.017 . 1 . . . . . 66 SER C . 27602 3
25 . 1 1 66 66 SER CA C 13 57.296 0.019 . 1 . . . . . 66 SER CA . 27602 3
26 . 1 1 66 66 SER CB C 13 66.813 0.004 . 1 . . . . . 66 SER CB . 27602 3
27 . 1 1 66 66 SER N N 15 117.568 0.013 . 1 . . . . . 66 SER N . 27602 3
28 . 1 1 67 67 ILE C C 13 175.149 0.024 . 1 . . . . . 67 ILE C . 27602 3
29 . 1 1 67 67 ILE CA C 13 60.557 0.053 . 1 . . . . . 67 ILE CA . 27602 3
30 . 1 1 67 67 ILE CB C 13 39.926 0.027 . 1 . . . . . 67 ILE CB . 27602 3
31 . 1 1 67 67 ILE CG1 C 13 27.724 0.046 . 1 . . . . . 67 ILE CG1 . 27602 3
32 . 1 1 67 67 ILE CG2 C 13 17.322 0.167 . 1 . . . . . 67 ILE CG2 . 27602 3
33 . 1 1 67 67 ILE CD1 C 13 16.450 0.020 . 1 . . . . . 67 ILE CD1 . 27602 3
34 . 1 1 67 67 ILE N N 15 123.106 0.005 . 1 . . . . . 67 ILE N . 27602 3
35 . 1 1 68 68 ASP C C 13 177.365 0.063 . 1 . . . . . 68 ASP C . 27602 3
36 . 1 1 68 68 ASP CA C 13 53.070 0.039 . 1 . . . . . 68 ASP CA . 27602 3
37 . 1 1 68 68 ASP CB C 13 43.408 0.072 . 1 . . . . . 68 ASP CB . 27602 3
38 . 1 1 68 68 ASP CG C 13 179.556 0.021 . 1 . . . . . 68 ASP CG . 27602 3
39 . 1 1 68 68 ASP N N 15 124.852 0.053 . 1 . . . . . 68 ASP N . 27602 3
40 . 1 1 69 69 SER C C 13 176.006 0.022 . 1 . . . . . 69 SER C . 27602 3
41 . 1 1 69 69 SER CA C 13 56.584 0.016 . 1 . . . . . 69 SER CA . 27602 3
42 . 1 1 69 69 SER CB C 13 64.493 0.092 . 1 . . . . . 69 SER CB . 27602 3
43 . 1 1 69 69 SER N N 15 117.935 0.037 . 1 . . . . . 69 SER N . 27602 3
44 . 1 1 70 70 SER C C 13 173.377 0.056 . 1 . . . . . 70 SER C . 27602 3
45 . 1 1 70 70 SER CA C 13 56.216 0.023 . 1 . . . . . 70 SER CA . 27602 3
46 . 1 1 70 70 SER CB C 13 66.717 0.040 . 1 . . . . . 70 SER CB . 27602 3
47 . 1 1 70 70 SER N N 15 122.838 0.038 . 1 . . . . . 70 SER N . 27602 3
48 . 1 1 71 71 SER C C 13 173.781 0.042 . 1 . . . . . 71 SER C . 27602 3
49 . 1 1 71 71 SER CA C 13 58.860 0.042 . 1 . . . . . 71 SER CA . 27602 3
50 . 1 1 71 71 SER CB C 13 61.307 0.056 . 1 . . . . . 71 SER CB . 27602 3
51 . 1 1 71 71 SER N N 15 113.189 0.063 . 1 . . . . . 71 SER N . 27602 3
52 . 1 1 72 72 ASN C C 13 175.514 0.027 . 1 . . . . . 72 ASN C . 27602 3
53 . 1 1 72 72 ASN CA C 13 52.430 0.027 . 1 . . . . . 72 ASN CA . 27602 3
54 . 1 1 72 72 ASN CB C 13 41.219 0.033 . 1 . . . . . 72 ASN CB . 27602 3
55 . 1 1 72 72 ASN N N 15 117.983 0.184 . 1 . . . . . 72 ASN N . 27602 3
56 . 1 1 73 73 SER C C 13 172.791 0.001 . 1 . . . . . 73 SER C . 27602 3
57 . 1 1 73 73 SER CA C 13 56.913 0.016 . 1 . . . . . 73 SER CA . 27602 3
58 . 1 1 73 73 SER CB C 13 66.114 0.000 . 1 . . . . . 73 SER CB . 27602 3
59 . 1 1 73 73 SER N N 15 114.108 0.036 . 1 . . . . . 73 SER N . 27602 3
60 . 1 1 74 74 ALA C C 13 176.530 0.016 . 1 . . . . . 74 ALA C . 27602 3
61 . 1 1 74 74 ALA CA C 13 50.562 0.030 . 1 . . . . . 74 ALA CA . 27602 3
62 . 1 1 74 74 ALA CB C 13 24.120 0.082 . 1 . . . . . 74 ALA CB . 27602 3
63 . 1 1 74 74 ALA N N 15 124.098 0.047 . 1 . . . . . 74 ALA N . 27602 3
64 . 1 1 75 75 SER C C 13 173.480 0.453 . 1 . . . . . 75 SER C . 27602 3
65 . 1 1 75 75 SER CA C 13 56.927 0.041 . 1 . . . . . 75 SER CA . 27602 3
66 . 1 1 75 75 SER CB C 13 64.550 0.040 . 1 . . . . . 75 SER CB . 27602 3
67 . 1 1 75 75 SER N N 15 118.621 0.047 . 1 . . . . . 75 SER N . 27602 3
68 . 1 1 90 90 TYR C C 13 177.195 0.021 . 1 . . . . . 90 TYR C . 27602 3
69 . 1 1 90 90 TYR CA C 13 51.524 0.033 . 1 . . . . . 90 TYR CA . 27602 3
70 . 1 1 90 90 TYR CB C 13 41.089 0.033 . 1 . . . . . 90 TYR CB . 27602 3
71 . 1 1 90 90 TYR N N 15 122.852 0.000 . 1 . . . . . 90 TYR N . 27602 3
72 . 1 1 91 91 CYS C C 13 171.560 0.042 . 1 . . . . . 91 CYS C . 27602 3
73 . 1 1 91 91 CYS CA C 13 56.952 0.020 . 1 . . . . . 91 CYS CA . 27602 3
74 . 1 1 91 91 CYS CB C 13 40.887 0.037 . 1 . . . . . 91 CYS CB . 27602 3
75 . 1 1 91 91 CYS N N 15 123.967 0.021 . 1 . . . . . 91 CYS N . 27602 3
76 . 1 1 92 92 GLN C C 13 173.066 0.031 . 1 . . . . . 92 GLN C . 27602 3
77 . 1 1 92 92 GLN CA C 13 54.157 0.037 . 1 . . . . . 92 GLN CA . 27602 3
78 . 1 1 92 92 GLN CB C 13 32.248 0.057 . 1 . . . . . 92 GLN CB . 27602 3
79 . 1 1 92 92 GLN N N 15 124.122 0.092 . 1 . . . . . 92 GLN N . 27602 3
80 . 1 1 93 93 SER C C 13 171.343 0.016 . 1 . . . . . 93 SER C . 27602 3
81 . 1 1 93 93 SER CA C 13 54.874 0.021 . 1 . . . . . 93 SER CA . 27602 3
82 . 1 1 93 93 SER CB C 13 64.275 0.039 . 1 . . . . . 93 SER CB . 27602 3
83 . 1 1 93 93 SER N N 15 117.252 0.073 . 1 . . . . . 93 SER N . 27602 3
84 . 1 1 94 94 TYR C C 13 175.189 0.011 . 1 . . . . . 94 TYR C . 27602 3
85 . 1 1 94 94 TYR CA C 13 55.773 0.042 . 1 . . . . . 94 TYR CA . 27602 3
86 . 1 1 94 94 TYR CB C 13 39.491 0.053 . 1 . . . . . 94 TYR CB . 27602 3
87 . 1 1 94 94 TYR CD1 C 13 131.982 0.033 . 1 . . . . . 94 TYR CD1 . 27602 3
88 . 1 1 94 94 TYR CD2 C 13 131.982 0.033 . 1 . . . . . 94 TYR CD2 . 27602 3
89 . 1 1 94 94 TYR CE1 C 13 117.601 0.000 . 1 . . . . . 94 TYR CE1 . 27602 3
90 . 1 1 94 94 TYR CE2 C 13 117.601 0.000 . 1 . . . . . 94 TYR CE2 . 27602 3
91 . 1 1 94 94 TYR N N 15 133.144 0.123 . 1 . . . . . 94 TYR N . 27602 3
92 . 1 1 95 95 ASP C C 13 173.895 0.021 . 1 . . . . . 95 ASP C . 27602 3
93 . 1 1 95 95 ASP CA C 13 52.404 0.019 . 1 . . . . . 95 ASP CA . 27602 3
94 . 1 1 95 95 ASP CB C 13 41.811 0.023 . 1 . . . . . 95 ASP CB . 27602 3
95 . 1 1 95 95 ASP CG C 13 180.489 0.016 . 1 . . . . . 95 ASP CG . 27602 3
96 . 1 1 95 95 ASP N N 15 128.283 0.007 . 1 . . . . . 95 ASP N . 27602 3
97 . 1 1 100 100 VAL C C 13 174.249 0.000 . 1 . . . . . 100 VAL C . 27602 3
98 . 1 1 101 101 VAL C C 13 175.371 0.006 . 1 . . . . . 101 VAL C . 27602 3
99 . 1 1 101 101 VAL CA C 13 60.872 0.025 . 1 . . . . . 101 VAL CA . 27602 3
100 . 1 1 101 101 VAL CB C 13 33.538 0.023 . 1 . . . . . 101 VAL CB . 27602 3
101 . 1 1 101 101 VAL CG1 C 13 22.730 0.005 . 1 . . . . . 101 VAL CG1 . 27602 3
102 . 1 1 101 101 VAL N N 15 122.461 0.010 . 1 . . . . . 101 VAL N . 27602 3
103 . 1 1 102 102 PHE C C 13 176.806 0.052 . 1 . . . . . 102 PHE C . 27602 3
104 . 1 1 102 102 PHE CA C 13 55.258 0.034 . 1 . . . . . 102 PHE CA . 27602 3
105 . 1 1 102 102 PHE CB C 13 37.675 0.022 . 1 . . . . . 102 PHE CB . 27602 3
106 . 1 1 102 102 PHE N N 15 130.553 0.172 . 1 . . . . . 102 PHE N . 27602 3
107 . 1 1 103 103 GLY C C 13 172.107 0.075 . 1 . . . . . 103 GLY C . 27602 3
108 . 1 1 103 103 GLY CA C 13 44.728 0.039 . 1 . . . . . 103 GLY CA . 27602 3
109 . 1 1 103 103 GLY N N 15 107.083 0.014 . 1 . . . . . 103 GLY N . 27602 3
110 . 1 1 104 104 GLY C C 13 178.175 0.020 . 1 . . . . . 104 GLY C . 27602 3
111 . 1 1 104 104 GLY CA C 13 44.985 0.017 . 1 . . . . . 104 GLY CA . 27602 3
112 . 1 1 104 104 GLY N N 15 104.287 0.015 . 1 . . . . . 104 GLY N . 27602 3
113 . 1 1 105 105 GLY C C 13 173.939 0.039 . 1 . . . . . 105 GLY C . 27602 3
114 . 1 1 105 105 GLY CA C 13 49.347 0.013 . 1 . . . . . 105 GLY CA . 27602 3
115 . 1 1 105 105 GLY N N 15 116.478 0.031 . 1 . . . . . 105 GLY N . 27602 3
116 . 1 1 106 106 THR C C 13 172.565 0.036 . 1 . . . . . 106 THR C . 27602 3
117 . 1 1 106 106 THR CA C 13 61.781 0.039 . 1 . . . . . 106 THR CA . 27602 3
118 . 1 1 106 106 THR CB C 13 69.088 0.056 . 1 . . . . . 106 THR CB . 27602 3
119 . 1 1 106 106 THR CG2 C 13 23.907 0.037 . 1 . . . . . 106 THR CG2 . 27602 3
120 . 1 1 106 106 THR N N 15 121.495 0.046 . 1 . . . . . 106 THR N . 27602 3
121 . 1 1 108 108 LEU C C 13 175.241 0.015 . 1 . . . . . 108 LEU C . 27602 3
122 . 1 1 108 108 LEU CA C 13 52.822 0.004 . 1 . . . . . 108 LEU CA . 27602 3
123 . 1 1 108 108 LEU CB C 13 39.797 0.049 . 1 . . . . . 108 LEU CB . 27602 3
124 . 1 1 109 109 THR C C 13 172.325 0.044 . 1 . . . . . 109 THR C . 27602 3
125 . 1 1 109 109 THR CA C 13 62.066 0.012 . 1 . . . . . 109 THR CA . 27602 3
126 . 1 1 109 109 THR CB C 13 70.447 0.038 . 1 . . . . . 109 THR CB . 27602 3
127 . 1 1 109 109 THR CG2 C 13 20.601 0.043 . 1 . . . . . 109 THR CG2 . 27602 3
128 . 1 1 109 109 THR N N 15 127.601 0.006 . 1 . . . . . 109 THR N . 27602 3
129 . 1 1 110 110 VAL C C 13 173.687 0.004 . 1 . . . . . 110 VAL C . 27602 3
130 . 1 1 110 110 VAL CA C 13 60.291 0.007 . 1 . . . . . 110 VAL CA . 27602 3
131 . 1 1 110 110 VAL CB C 13 35.303 0.006 . 1 . . . . . 110 VAL CB . 27602 3
132 . 1 1 110 110 VAL CG1 C 13 21.249 0.009 . 1 . . . . . 110 VAL CG1 . 27602 3
133 . 1 1 110 110 VAL N N 15 126.597 0.004 . 1 . . . . . 110 VAL N . 27602 3
stop_
save_