Content for NMR-STAR saveframe, "shift_set_1"
save_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_1
_Assigned_chem_shift_list.Entry_ID 4993
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 $Sample_1 . 4993 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 ACE CH3 C 13 22.504 0.000 . 1 . . . . 1 ACE CA . 4993 1
2 . 1 1 1 1 ACE H1 H 1 2.222 0.000 . 1 . . . . 1 ACE QA . 4993 1
3 . 1 1 1 1 ACE H2 H 1 2.222 0.000 . 1 . . . . 1 ACE QA . 4993 1
4 . 1 1 1 1 ACE H3 H 1 2.222 0.000 . 1 . . . . 1 ACE QA . 4993 1
5 . 1 1 2 2 TRP H H 1 8.781 0.000 . 1 . . . . 2 TRP H . 4993 1
6 . 1 1 2 2 TRP HA H 1 4.449 0.000 . 1 . . . . 2 TRP HA . 4993 1
7 . 1 1 2 2 TRP HB2 H 1 3.295 0.000 . 2 . . . . 2 TRP HB2 . 4993 1
8 . 1 1 2 2 TRP HB3 H 1 3.363 0.000 . 2 . . . . 2 TRP HB3 . 4993 1
9 . 1 1 2 2 TRP HD1 H 1 7.553 0.000 . 1 . . . . 2 TRP HD1 . 4993 1
10 . 1 1 2 2 TRP HE1 H 1 10.717 0.000 . 1 . . . . 2 TRP HE1 . 4993 1
11 . 1 1 2 2 TRP HE3 H 1 7.497 0.000 . 1 . . . . 2 TRP HE3 . 4993 1
12 . 1 1 2 2 TRP HZ2 H 1 7.544 0.000 . 1 . . . . 2 TRP HZ2 . 4993 1
13 . 1 1 2 2 TRP HZ3 H 1 6.994 0.000 . 1 . . . . 2 TRP HZ3 . 4993 1
14 . 1 1 2 2 TRP HH2 H 1 7.131 0.000 . 1 . . . . 2 TRP HH2 . 4993 1
15 . 1 1 2 2 TRP CA C 13 57.467 0.000 . 1 . . . . 2 TRP CA . 4993 1
16 . 1 1 2 2 TRP CB C 13 27.014 0.015 . 1 . . . . 2 TRP CB . 4993 1
17 . 1 1 2 2 TRP CD1 C 13 124.607 0.000 . 1 . . . . 2 TRP CD1 . 4993 1
18 . 1 1 2 2 TRP CE3 C 13 117.397 0.000 . 1 . . . . 2 TRP CE3 . 4993 1
19 . 1 1 2 2 TRP CZ2 C 13 112.033 0.000 . 1 . . . . 2 TRP CZ2 . 4993 1
20 . 1 1 2 2 TRP CZ3 C 13 118.560 0.000 . 1 . . . . 2 TRP CZ3 . 4993 1
21 . 1 1 2 2 TRP CH2 C 13 125.619 0.000 . 1 . . . . 2 TRP CH2 . 4993 1
22 . 1 1 2 2 TRP N N 15 128.321 0.000 . 1 . . . . 2 TRP N . 4993 1
23 . 1 1 2 2 TRP NE1 N 15 130.196 0.000 . 1 . . . . 2 TRP NE1 . 4993 1
24 . 1 1 3 3 ILE H H 1 8.459 0.000 . 1 . . . . 3 ILE H . 4993 1
25 . 1 1 3 3 ILE HA H 1 3.835 0.000 . 1 . . . . 3 ILE HA . 4993 1
26 . 1 1 3 3 ILE HB H 1 1.898 0.000 . 1 . . . . 3 ILE HB . 4993 1
27 . 1 1 3 3 ILE HG12 H 1 1.178 0.000 . 2 . . . . 3 ILE HG12 . 4993 1
28 . 1 1 3 3 ILE HG13 H 1 1.494 0.000 . 2 . . . . 3 ILE HG13 . 4993 1
29 . 1 1 3 3 ILE HG21 H 1 0.920 0.000 . 1 . . . . 3 ILE QG2 . 4993 1
30 . 1 1 3 3 ILE HG22 H 1 0.920 0.000 . 1 . . . . 3 ILE QG2 . 4993 1
31 . 1 1 3 3 ILE HG23 H 1 0.920 0.000 . 1 . . . . 3 ILE QG2 . 4993 1
32 . 1 1 3 3 ILE HD11 H 1 0.912 0.000 . 1 . . . . 3 ILE QD1 . 4993 1
33 . 1 1 3 3 ILE HD12 H 1 0.912 0.000 . 1 . . . . 3 ILE QD1 . 4993 1
34 . 1 1 3 3 ILE HD13 H 1 0.912 0.000 . 1 . . . . 3 ILE QD1 . 4993 1
35 . 1 1 3 3 ILE CA C 13 61.577 0.000 . 1 . . . . 3 ILE CA . 4993 1
36 . 1 1 3 3 ILE CB C 13 34.085 0.000 . 1 . . . . 3 ILE CB . 4993 1
37 . 1 1 3 3 ILE CG1 C 13 26.385 0.000 . 1 . . . . 3 ILE CG1 . 4993 1
38 . 1 1 3 3 ILE CG2 C 13 64.906 0.000 . 1 . . . . 3 ILE CG2 . 4993 1
39 . 1 1 3 3 ILE CD1 C 13 14.981 0.000 . 1 . . . . 3 ILE CD1 . 4993 1
40 . 1 1 3 3 ILE N N 15 118.242 0.000 . 1 . . . . 3 ILE N . 4993 1
41 . 1 1 4 4 GLN H H 1 8.195 0.000 . 1 . . . . 4 GLN H . 4993 1
42 . 1 1 4 4 GLN HA H 1 4.013 0.000 . 1 . . . . 4 GLN HA . 4993 1
43 . 1 1 4 4 GLN HB2 H 1 2.242 0.000 . 2 . . . . 4 GLN HB2 . 4993 1
44 . 1 1 4 4 GLN HB3 H 1 2.135 0.000 . 2 . . . . 4 GLN HB3 . 4993 1
45 . 1 1 4 4 GLN HG2 H 1 2.516 0.000 . 1 . . . . 4 GLN HG2 . 4993 1
46 . 1 1 4 4 GLN HG3 H 1 2.516 0.000 . 1 . . . . 4 GLN HG3 . 4993 1
47 . 1 1 4 4 GLN HE21 H 1 7.601 0.000 . 2 . . . . 4 GLN HE21 . 4993 1
48 . 1 1 4 4 GLN HE22 H 1 6.911 0.000 . 2 . . . . 4 GLN HE22 . 4993 1
49 . 1 1 4 4 GLN CA C 13 57.517 0.000 . 1 . . . . 4 GLN CA . 4993 1
50 . 1 1 4 4 GLN CB C 13 25.546 0.007 . 1 . . . . 4 GLN CB . 4993 1
51 . 1 1 4 4 GLN CG C 13 31.713 0.000 . 1 . . . . 4 GLN CG . 4993 1
52 . 1 1 4 4 GLN N N 15 116.367 0.000 . 1 . . . . 4 GLN N . 4993 1
53 . 1 1 4 4 GLN NE2 N 15 111.679 0.000 . 1 . . . . 4 GLN NE2 . 4993 1
54 . 1 1 5 5 DIV H H 1 7.916 0.000 . 1 . . . . 5 DIV H . 4993 1
55 . 1 1 5 5 DIV HB11 H 1 2.327 0.000 . 2 . . . . 5 DIV HB12 . 4993 1
56 . 1 1 5 5 DIV HB12 H 1 1.882 0.000 . 2 . . . . 5 DIV HB13 . 4993 1
57 . 1 1 5 5 DIV CB1 C 13 25.641 0.000 . 1 . . . . 5 DIV CB1 . 4993 1
58 . 1 1 5 5 DIV CB2 C 13 22.414 0.000 . 1 . . . . 5 DIV CB2 . 4993 1
59 . 1 1 5 5 DIV CG1 C 13 62.186 0.000 . 1 . . . . 5 DIV CG1 . 4993 1
60 . 1 1 5 5 DIV N N 15 126.524 0.000 . 1 . . . . 5 DIV N . 4993 1
61 . 1 1 5 5 DIV HB21 H 1 1.603 0.000 . 1 . . . . 5 DIV QB2 . 4993 1
62 . 1 1 5 5 DIV HB22 H 1 1.603 0.000 . 1 . . . . 5 DIV QB2 . 4993 1
63 . 1 1 5 5 DIV HB23 H 1 1.603 0.000 . 1 . . . . 5 DIV QB2 . 4993 1
64 . 1 1 5 5 DIV HG11 H 1 0.899 0.000 . 1 . . . . 5 DIV QG1 . 4993 1
65 . 1 1 5 5 DIV HG12 H 1 0.899 0.000 . 1 . . . . 5 DIV QG1 . 4993 1
66 . 1 1 5 5 DIV HG13 H 1 0.899 0.000 . 1 . . . . 5 DIV QG1 . 4993 1
67 . 1 1 6 6 ILE HA H 1 3.879 0.000 . 1 . . . . 6 ILE HA . 4993 1
68 . 1 1 6 6 ILE HB H 1 2.084 0.000 . 1 . . . . 6 ILE HB . 4993 1
69 . 1 1 6 6 ILE HG12 H 1 1.466 0.000 . 2 . . . . 6 ILE HG12 . 4993 1
70 . 1 1 6 6 ILE HG13 H 1 1.931 0.000 . 2 . . . . 6 ILE HG13 . 4993 1
71 . 1 1 6 6 ILE HG21 H 1 1.093 0.000 . 1 . . . . 6 ILE QG2 . 4993 1
72 . 1 1 6 6 ILE HG22 H 1 1.093 0.000 . 1 . . . . 6 ILE QG2 . 4993 1
73 . 1 1 6 6 ILE HG23 H 1 1.093 0.000 . 1 . . . . 6 ILE QG2 . 4993 1
74 . 1 1 6 6 ILE HD11 H 1 1.029 0.000 . 1 . . . . 6 ILE QD1 . 4993 1
75 . 1 1 6 6 ILE HD12 H 1 1.029 0.000 . 1 . . . . 6 ILE QD1 . 4993 1
76 . 1 1 6 6 ILE HD13 H 1 1.029 0.000 . 1 . . . . 6 ILE QD1 . 4993 1
77 . 1 1 6 6 ILE CA C 13 61.896 0.000 . 1 . . . . 6 ILE CA . 4993 1
78 . 1 1 6 6 ILE CB C 13 35.444 0.000 . 1 . . . . 6 ILE CB . 4993 1
79 . 1 1 6 6 ILE CG1 C 13 26.695 0.021 . 1 . . . . 6 ILE CG1 . 4993 1
80 . 1 1 6 6 ILE CG2 C 13 15.543 0.000 . 1 . . . . 6 ILE CG2 . 4993 1
81 . 1 1 6 6 ILE CD1 C 13 65.809 0.000 . 1 . . . . 6 ILE CD1 . 4993 1
82 . 1 1 6 6 ILE N N 15 114.023 0.000 . 1 . . . . 6 ILE N . 4993 1
83 . 1 1 7 7 THR H H 1 8.209 0.000 . 1 . . . . 7 THR H . 4993 1
84 . 1 1 7 7 THR HA H 1 3.845 0.000 . 1 . . . . 7 THR HA . 4993 1
85 . 1 1 7 7 THR HB H 1 4.387 0.000 . 1 . . . . 7 THR HB . 4993 1
86 . 1 1 7 7 THR HG21 H 1 1.338 0.000 . 1 . . . . 7 THR QG2 . 4993 1
87 . 1 1 7 7 THR HG22 H 1 1.338 0.000 . 1 . . . . 7 THR QG2 . 4993 1
88 . 1 1 7 7 THR HG23 H 1 1.338 0.000 . 1 . . . . 7 THR QG2 . 4993 1
89 . 1 1 7 7 THR CA C 13 65.423 0.000 . 1 . . . . 7 THR CA . 4993 1
90 . 1 1 7 7 THR CB C 13 66.065 0.000 . 1 . . . . 7 THR CB . 4993 1
91 . 1 1 7 7 THR CG2 C 13 18.812 0.000 . 1 . . . . 7 THR CG2 . 4993 1
92 . 1 1 7 7 THR N N 15 122.383 0.000 . 1 . . . . 7 THR N . 4993 1
93 . 1 1 8 8 AIB H H 1 7.872 0.000 . 1 . . . . 8 AIB H . 4993 1
94 . 1 1 8 8 AIB CB1 C 13 26.858 0.000 . 1 . . . . 8 AIB CB1 . 4993 1
95 . 1 1 8 8 AIB CB2 C 13 22.239 0.000 . 1 . . . . 8 AIB CB2 . 4993 1
96 . 1 1 8 8 AIB N N 15 130.275 0.000 . 1 . . . . 8 AIB N . 4993 1
97 . 1 1 8 8 AIB HB11 H 1 1.658 0.000 . 2 . . . . 8 AIB QB1 . 4993 1
98 . 1 1 8 8 AIB HB12 H 1 1.658 0.000 . 2 . . . . 8 AIB QB1 . 4993 1
99 . 1 1 8 8 AIB HB13 H 1 1.658 0.000 . 2 . . . . 8 AIB QB1 . 4993 1
100 . 1 1 8 8 AIB HB21 H 1 1.634 0.000 . 2 . . . . 8 AIB QB2 . 4993 1
101 . 1 1 8 8 AIB HB22 H 1 1.634 0.000 . 2 . . . . 8 AIB QB2 . 4993 1
102 . 1 1 8 8 AIB HB23 H 1 1.634 0.000 . 2 . . . . 8 AIB QB2 . 4993 1
103 . 1 1 9 9 LEU H H 1 7.492 0.000 . 1 . . . . 9 LEU H . 4993 1
104 . 1 1 9 9 LEU HA H 1 4.301 0.000 . 1 . . . . 9 LEU HA . 4993 1
105 . 1 1 9 9 LEU HB2 H 1 1.931 0.000 . 2 . . . . 9 LEU HB2 . 4993 1
106 . 1 1 9 9 LEU HB3 H 1 1.671 0.000 . 2 . . . . 9 LEU HB3 . 4993 1
107 . 1 1 9 9 LEU HG H 1 2.016 0.000 . 1 . . . . 9 LEU HG . 4993 1
108 . 1 1 9 9 LEU HD11 H 1 0.983 0.000 . 2 . . . . 9 LEU QD1 . 4993 1
109 . 1 1 9 9 LEU HD12 H 1 0.983 0.000 . 2 . . . . 9 LEU QD1 . 4993 1
110 . 1 1 9 9 LEU HD13 H 1 0.983 0.000 . 2 . . . . 9 LEU QD1 . 4993 1
111 . 1 1 9 9 LEU HD21 H 1 0.956 0.000 . 2 . . . . 9 LEU QD2 . 4993 1
112 . 1 1 9 9 LEU HD22 H 1 0.956 0.000 . 2 . . . . 9 LEU QD2 . 4993 1
113 . 1 1 9 9 LEU HD23 H 1 0.956 0.000 . 2 . . . . 9 LEU QD2 . 4993 1
114 . 1 1 9 9 LEU CA C 13 53.524 0.000 . 1 . . . . 9 LEU CA . 4993 1
115 . 1 1 9 9 LEU CB C 13 40.867 0.000 . 1 . . . . 9 LEU CB . 4993 1
116 . 1 1 9 9 LEU CG C 13 24.345 0.000 . 1 . . . . 9 LEU CG . 4993 1
117 . 1 1 9 9 LEU CD1 C 13 22.842 0.000 . 1 . . . . 9 LEU CD1 . 4993 1
118 . 1 1 9 9 LEU CD2 C 13 20.972 0.000 . 1 . . . . 9 LEU CD2 . 4993 1
119 . 1 1 9 9 LEU N N 15 114.546 0.000 . 1 . . . . 9 LEU N . 4993 1
120 . 1 1 10 10 AIB H H 1 8.195 0.000 . 1 . . . . 10 AIB H . 4993 1
121 . 1 1 10 10 AIB CB1 C 13 23.257 0.000 . 1 . . . . 10 AIB CB1 . 4993 1
122 . 1 1 10 10 AIB CB2 C 13 25.567 0.000 . 1 . . . . 10 AIB CB2 . 4993 1
123 . 1 1 10 10 AIB N N 15 131.994 0.000 . 1 . . . . 10 AIB N . 4993 1
124 . 1 1 10 10 AIB HB11 H 1 1.706 0.000 . 2 . . . . 10 AIB QB1 . 4993 1
125 . 1 1 10 10 AIB HB12 H 1 1.706 0.000 . 2 . . . . 10 AIB QB1 . 4993 1
126 . 1 1 10 10 AIB HB13 H 1 1.706 0.000 . 2 . . . . 10 AIB QB1 . 4993 1
127 . 1 1 10 10 AIB HB21 H 1 1.612 0.000 . 2 . . . . 10 AIB QB2 . 4993 1
128 . 1 1 10 10 AIB HB22 H 1 1.612 0.000 . 2 . . . . 10 AIB QB2 . 4993 1
129 . 1 1 10 10 AIB HB23 H 1 1.612 0.000 . 2 . . . . 10 AIB QB2 . 4993 1
130 . 1 1 11 11 HYP HB2 H 1 2.082 0.000 . 2 . . . . 11 HYP HB2 . 4993 1
131 . 1 1 11 11 HYP HB3 H 1 2.546 0.000 . 2 . . . . 11 HYP HB3 . 4993 1
132 . 1 1 11 11 HYP HD22 H 1 3.635 0.000 . 2 . . . . 11 HYP HD2 . 4993 1
133 . 1 1 11 11 HYP HD23 H 1 4.193 0.000 . 2 . . . . 11 HYP HD3 . 4993 1
134 . 1 1 11 11 HYP CB C 13 36.150 0.013 . 1 . . . . 11 HYP CB . 4993 1
135 . 1 1 11 11 HYP CD C 13 57.073 0.008 . 1 . . . . 11 HYP CD . 4993 1
136 . 1 1 12 12 GLN H H 1 8.466 0.000 . 1 . . . . 12 GLN H . 4993 1
137 . 1 1 12 12 GLN HA H 1 4.526 0.000 . 1 . . . . 12 GLN HA . 4993 1
138 . 1 1 12 12 GLN HB2 H 1 2.128 0.000 . 1 . . . . 12 GLN HB2 . 4993 1
139 . 1 1 12 12 GLN HB3 H 1 2.128 0.000 . 1 . . . . 12 GLN HB3 . 4993 1
140 . 1 1 12 12 GLN HG2 H 1 2.516 0.000 . 2 . . . . 12 GLN HG2 . 4993 1
141 . 1 1 12 12 GLN HG3 H 1 2.439 0.000 . 2 . . . . 12 GLN HG3 . 4993 1
142 . 1 1 12 12 GLN HE21 H 1 7.491 0.000 . 2 . . . . 12 GLN HE21 . 4993 1
143 . 1 1 12 12 GLN HE22 H 1 6.728 0.000 . 2 . . . . 12 GLN HE22 . 4993 1
144 . 1 1 12 12 GLN CA C 13 52.602 0.000 . 1 . . . . 12 GLN CA . 4993 1
145 . 1 1 12 12 GLN CB C 13 26.388 0.004 . 1 . . . . 12 GLN CB . 4993 1
146 . 1 1 12 12 GLN CG C 13 31.420 0.000 . 1 . . . . 12 GLN CG . 4993 1
147 . 1 1 12 12 GLN N N 15 113.085 0.000 . 1 . . . . 12 GLN N . 4993 1
148 . 1 1 12 12 GLN NE2 N 15 110.194 0.000 . 1 . . . . 12 GLN NE2 . 4993 1
149 . 1 1 13 13 AIB H H 1 7.791 0.000 . 1 . . . . 13 AIB H . 4993 1
150 . 1 1 13 13 AIB CB1 C 13 24.065 0.000 . 1 . . . . 13 AIB CB1 . 4993 1
151 . 1 1 13 13 AIB CB2 C 13 25.769 0.000 . 1 . . . . 13 AIB CB2 . 4993 1
152 . 1 1 13 13 AIB N N 15 131.447 0.000 . 1 . . . . 13 AIB N . 4993 1
153 . 1 1 13 13 AIB HB11 H 1 1.672 0.000 . 2 . . . . 13 AIB QB1 . 4993 1
154 . 1 1 13 13 AIB HB12 H 1 1.672 0.000 . 2 . . . . 13 AIB QB1 . 4993 1
155 . 1 1 13 13 AIB HB13 H 1 1.672 0.000 . 2 . . . . 13 AIB QB1 . 4993 1
156 . 1 1 13 13 AIB HB21 H 1 1.579 0.000 . 2 . . . . 13 AIB QB2 . 4993 1
157 . 1 1 13 13 AIB HB22 H 1 1.579 0.000 . 2 . . . . 13 AIB QB2 . 4993 1
158 . 1 1 13 13 AIB HB23 H 1 1.579 0.000 . 2 . . . . 13 AIB QB2 . 4993 1
159 . 1 1 14 14 HYP HB2 H 1 2.014 0.000 . 2 . . . . 14 HYP HB2 . 4993 1
160 . 1 1 14 14 HYP HB3 H 1 2.485 0.000 . 2 . . . . 14 HYP HB3 . 4993 1
161 . 1 1 14 14 HYP HD22 H 1 3.635 0.000 . 2 . . . . 14 HYP HD2 . 4993 1
162 . 1 1 14 14 HYP HD23 H 1 3.835 0.000 . 2 . . . . 14 HYP HD3 . 4993 1
163 . 1 1 14 14 HYP CB C 13 36.990 0.000 . 1 . . . . 14 HYP CB . 4993 1
164 . 1 1 14 14 HYP CD C 13 56.561 0.000 . 1 . . . . 14 HYP CD . 4993 1
165 . 1 1 15 15 AIB H H 1 8.158 0.000 . 1 . . . . 15 AIB H . 4993 1
166 . 1 1 15 15 AIB CB1 C 13 23.222 0.000 . 1 . . . . 15 AIB CB1 . 4993 1
167 . 1 1 15 15 AIB CB2 C 13 24.961 0.000 . 1 . . . . 15 AIB CB2 . 4993 1
168 . 1 1 15 15 AIB N N 15 129.024 0.000 . 1 . . . . 15 AIB N . 4993 1
169 . 1 1 15 15 AIB HB11 H 1 1.641 0.000 . 2 . . . . 15 AIB QB1 . 4993 1
170 . 1 1 15 15 AIB HB12 H 1 1.641 0.000 . 2 . . . . 15 AIB QB1 . 4993 1
171 . 1 1 15 15 AIB HB13 H 1 1.641 0.000 . 2 . . . . 15 AIB QB1 . 4993 1
172 . 1 1 15 15 AIB HB21 H 1 1.532 0.000 . 2 . . . . 15 AIB QB2 . 4993 1
173 . 1 1 15 15 AIB HB22 H 1 1.532 0.000 . 2 . . . . 15 AIB QB2 . 4993 1
174 . 1 1 15 15 AIB HB23 H 1 1.532 0.000 . 2 . . . . 15 AIB QB2 . 4993 1
175 . 1 1 16 16 PRO HA H 1 4.348 0.000 . 1 . . . . 16 PRO HA . 4993 1
176 . 1 1 16 16 PRO HB2 H 1 0.987 0.000 . 2 . . . . 16 PRO HB2 . 4993 1
177 . 1 1 16 16 PRO HB3 H 1 1.947 0.000 . 2 . . . . 16 PRO HB3 . 4993 1
178 . 1 1 16 16 PRO HD2 H 1 3.985 0.000 . 2 . . . . 16 PRO HD2 . 4993 1
179 . 1 1 16 16 PRO HD3 H 1 3.769 0.000 . 2 . . . . 16 PRO HD3 . 4993 1
180 . 1 1 16 16 PRO CA C 13 62.382 0.000 . 1 . . . . 16 PRO CA . 4993 1
181 . 1 1 16 16 PRO CB C 13 28.716 0.013 . 1 . . . . 16 PRO CB . 4993 1
182 . 1 1 16 16 PRO CD C 13 48.423 0.000 . 1 . . . . 16 PRO CD . 4993 1
183 . 1 1 17 17 PHL H H 1 7.180 0.000 . 1 . . . . 17 PHL H . 4993 1
184 . 1 1 17 17 PHL H2 H 1 3.748 0.000 . 1 . . . . 17 PHL H2 . 4993 1
185 . 1 1 17 17 PHL HA H 1 4.210 0.000 . 1 . . . . 17 PHL HA . 4993 1
186 . 1 1 17 17 PHL HB2 H 1 2.673 0.000 . 2 . . . . 17 PHL HB2 . 4993 1
187 . 1 1 17 17 PHL HB3 H 1 3.183 0.000 . 2 . . . . 17 PHL HB3 . 4993 1
188 . 1 1 17 17 PHL HD1 H 1 7.449 0.000 . 1 . . . . 17 PHL HD1 . 4993 1
189 . 1 1 17 17 PHL HD2 H 1 7.449 0.000 . 1 . . . . 17 PHL HD2 . 4993 1
190 . 1 1 17 17 PHL HE1 H 1 7.360 0.000 . 1 . . . . 17 PHL HE1 . 4993 1
191 . 1 1 17 17 PHL HE2 H 1 7.360 0.000 . 1 . . . . 17 PHL HE2 . 4993 1
192 . 1 1 17 17 PHL HZ H 1 7.134 0.000 . 1 . . . . 17 PHL HZ . 4993 1
193 . 1 1 17 17 PHL C C 13 64.279 0.000 . 1 . . . . 17 PHL C . 4993 1
194 . 1 1 17 17 PHL CA C 13 53.457 0.000 . 1 . . . . 17 PHL CA . 4993 1
195 . 1 1 17 17 PHL CB C 13 37.072 0.015 . 1 . . . . 17 PHL CB . 4993 1
196 . 1 1 17 17 PHL CD1 C 13 129.971 0.000 . 1 . . . . 17 PHL CD1 . 4993 1
197 . 1 1 17 17 PHL CE1 C 13 128.251 0.000 . 1 . . . . 17 PHL CE1 . 4993 1
198 . 1 1 17 17 PHL CZ C 13 121.242 0.000 . 1 . . . . 17 PHL CZ . 4993 1
199 . 1 1 17 17 PHL N N 15 118.004 0.000 . 1 . . . . 17 PHL N . 4993 1
stop_
save_