Content for NMR-STAR saveframe, "assigned_chem_shift_list_1"
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 27986
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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 0.01
_Assigned_chem_shift_list.Chem_shift_13C_err 0.3
_Assigned_chem_shift_list.Chem_shift_15N_err 0.3
_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
;
PANAV
Probabilistic Approach to NMR Assignment and Validation (Online Application tool)
;
_Assigned_chem_shift_list.Details
;
Detected reference offsets
CO: 0.00ppm CA: 0.38ppm CB: 0.73ppm N: 0.60ppm
Number of assignments: 311
Number of deviant assignments: 0
Number of suspicious assignments after ref-calibration when necessary: 5
N6 HA: 3.728
I20 H: 5.694
K48 CB: 28.01
V60 H: 5.513
N66 HA: 3.716
;
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 27986 1
2 '3D CBCA(CO)NH' . . . 27986 1
3 '3D HNCA' . . . 27986 1
4 '3D HNCACB' . . . 27986 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 GLN H H 1 8.113 0.02 . 1 . . . . . 1 GLN H . 27986 1
2 . 1 . 1 1 1 GLN HA H 1 4.188 0.02 . 1 . . . . . 1 GLN HA . 27986 1
3 . 1 . 1 1 1 GLN CA C 13 55.897 0.3 . 1 . . . . . 1 GLN CA . 27986 1
4 . 1 . 1 1 1 GLN CB C 13 30.576 0.3 . 1 . . . . . 1 GLN CB . 27986 1
5 . 1 . 1 1 1 GLN N N 15 119.236 0.3 . 1 . . . . . 1 GLN N . 27986 1
6 . 1 . 1 3 3 ASP H H 1 8.411 0.02 . 1 . . . . . 3 ASP H . 27986 1
7 . 1 . 1 3 3 ASP HA H 1 4.424 0.02 . 1 . . . . . 3 ASP HA . 27986 1
8 . 1 . 1 3 3 ASP HB2 H 1 2.548 0.02 . 1 . . . . . 3 ASP HB2 . 27986 1
9 . 1 . 1 3 3 ASP CA C 13 53.99 0.3 . 1 . . . . . 3 ASP CA . 27986 1
10 . 1 . 1 3 3 ASP CB C 13 40.457 0.3 . 1 . . . . . 3 ASP CB . 27986 1
11 . 1 . 1 3 3 ASP N N 15 120.101 0.3 . 1 . . . . . 3 ASP N . 27986 1
12 . 1 . 1 4 4 ALA H H 1 8.238 0.02 . 1 . . . . . 4 ALA H . 27986 1
13 . 1 . 1 4 4 ALA HA H 1 4.275 0.02 . 1 . . . . . 4 ALA HA . 27986 1
14 . 1 . 1 4 4 ALA HB1 H 1 1.33 0.02 . 1 . . . . . 4 ALA HB . 27986 1
15 . 1 . 1 4 4 ALA HB2 H 1 1.33 0.02 . 1 . . . . . 4 ALA HB . 27986 1
16 . 1 . 1 4 4 ALA HB3 H 1 1.33 0.02 . 1 . . . . . 4 ALA HB . 27986 1
17 . 1 . 1 4 4 ALA CA C 13 52.285 0.3 . 1 . . . . . 4 ALA CA . 27986 1
18 . 1 . 1 4 4 ALA CB C 13 18.593 0.3 . 1 . . . . . 4 ALA CB . 27986 1
19 . 1 . 1 4 4 ALA N N 15 124.595 0.3 . 1 . . . . . 4 ALA N . 27986 1
20 . 1 . 1 5 5 VAL H H 1 8.003 0.02 . 1 . . . . . 5 VAL H . 27986 1
21 . 1 . 1 5 5 VAL HA H 1 4.2 0.02 . 1 . . . . . 5 VAL HA . 27986 1
22 . 1 . 1 5 5 VAL HB H 1 2.312 0.02 . 1 . . . . . 5 VAL HB . 27986 1
23 . 1 . 1 5 5 VAL CA C 13 63.514 0.3 . 1 . . . . . 5 VAL CA . 27986 1
24 . 1 . 1 5 5 VAL CB C 13 31.446 0.3 . 1 . . . . . 5 VAL CB . 27986 1
25 . 1 . 1 5 5 VAL N N 15 118.525 0.3 . 1 . . . . . 5 VAL N . 27986 1
26 . 1 . 1 6 6 ASN H H 1 8.317 0.02 . 1 . . . . . 6 ASN H . 27986 1
27 . 1 . 1 6 6 ASN HA H 1 3.728 0.02 . 1 . . . . . 6 ASN HA . 27986 1
28 . 1 . 1 6 6 ASN CA C 13 52.652 0.3 . 1 . . . . . 6 ASN CA . 27986 1
29 . 1 . 1 6 6 ASN CB C 13 37.782 0.3 . 1 . . . . . 6 ASN CB . 27986 1
30 . 1 . 1 6 6 ASN N N 15 116.791 0.3 . 1 . . . . . 6 ASN N . 27986 1
31 . 1 . 1 7 7 ALA H H 1 7.527 0.02 . 1 . . . . . 7 ALA H . 27986 1
32 . 1 . 1 7 7 ALA HA H 1 4.25 0.02 . 1 . . . . . 7 ALA HA . 27986 1
33 . 1 . 1 7 7 ALA HB1 H 1 1.417 0.02 . 1 . . . . . 7 ALA HB . 27986 1
34 . 1 . 1 7 7 ALA HB2 H 1 1.417 0.02 . 1 . . . . . 7 ALA HB . 27986 1
35 . 1 . 1 7 7 ALA HB3 H 1 1.417 0.02 . 1 . . . . . 7 ALA HB . 27986 1
36 . 1 . 1 7 7 ALA CA C 13 49.823 0.3 . 1 . . . . . 7 ALA CA . 27986 1
37 . 1 . 1 7 7 ALA CB C 13 17.899 0.3 . 1 . . . . . 7 ALA CB . 27986 1
38 . 1 . 1 7 7 ALA N N 15 122.696 0.3 . 1 . . . . . 7 ALA N . 27986 1
39 . 1 . 1 9 9 LEU H H 1 8.857 0.02 . 1 . . . . . 9 LEU H . 27986 1
40 . 1 . 1 9 9 LEU HA H 1 4.424 0.02 . 1 . . . . . 9 LEU HA . 27986 1
41 . 1 . 1 9 9 LEU HB2 H 1 2.175 0.02 . 1 . . . . . 9 LEU HB2 . 27986 1
42 . 1 . 1 9 9 LEU HB3 H 1 2.175 0.02 . 1 . . . . . 9 LEU HB3 . 27986 1
43 . 1 . 1 9 9 LEU CA C 13 53.455 0.3 . 1 . . . . . 9 LEU CA . 27986 1
44 . 1 . 1 9 9 LEU CB C 13 45.091 0.3 . 1 . . . . . 9 LEU CB . 27986 1
45 . 1 . 1 9 9 LEU N N 15 123.707 0.3 . 1 . . . . . 9 LEU N . 27986 1
46 . 1 . 1 10 10 THR H H 1 8.877 0.02 . 1 . . . . . 10 THR H . 27986 1
47 . 1 . 1 10 10 THR HG1 H 1 5.492 0.02 . 1 . . . . . 10 THR HG1 . 27986 1
48 . 1 . 1 10 10 THR CA C 13 62.271 0.3 . 1 . . . . . 10 THR CA . 27986 1
49 . 1 . 1 10 10 THR CB C 13 68.918 0.3 . 1 . . . . . 10 THR CB . 27986 1
50 . 1 . 1 10 10 THR N N 15 128.023 0.3 . 1 . . . . . 10 THR N . 27986 1
51 . 1 . 1 11 11 CYS H H 1 8.34 0.02 . 1 . . . . . 11 CYS H . 27986 1
52 . 1 . 1 11 11 CYS HA H 1 4.498 0.02 . 1 . . . . . 11 CYS HA . 27986 1
53 . 1 . 1 11 11 CYS HB2 H 1 2.585 0.02 . 1 . . . . . 11 CYS HB2 . 27986 1
54 . 1 . 1 11 11 CYS HB3 H 1 2.585 0.02 . 1 . . . . . 11 CYS HB3 . 27986 1
55 . 1 . 1 11 11 CYS CA C 13 51.628 0.3 . 1 . . . . . 11 CYS CA . 27986 1
56 . 1 . 1 11 11 CYS CB C 13 40.767 0.3 . 1 . . . . . 11 CYS CB . 27986 1
57 . 1 . 1 11 11 CYS N N 15 119.882 0.3 . 1 . . . . . 11 CYS N . 27986 1
58 . 1 . 1 12 12 CYS H H 1 7.846 0.02 . 1 . . . . . 12 CYS H . 27986 1
59 . 1 . 1 12 12 CYS CA C 13 55.632 0.3 . 1 . . . . . 12 CYS CA . 27986 1
60 . 1 . 1 12 12 CYS CB C 13 43.75 0.3 . 1 . . . . . 12 CYS CB . 27986 1
61 . 1 . 1 12 12 CYS N N 15 116.911 0.3 . 1 . . . . . 12 CYS N . 27986 1
62 . 1 . 1 13 13 TYR H H 1 9.412 0.02 . 1 . . . . . 13 TYR H . 27986 1
63 . 1 . 1 13 13 TYR CA C 13 58.566 0.3 . 1 . . . . . 13 TYR CA . 27986 1
64 . 1 . 1 13 13 TYR CB C 13 38.504 0.3 . 1 . . . . . 13 TYR CB . 27986 1
65 . 1 . 1 13 13 TYR N N 15 122.619 0.3 . 1 . . . . . 13 TYR N . 27986 1
66 . 1 . 1 14 14 SER H H 1 7.431 0.02 . 1 . . . . . 14 SER H . 27986 1
67 . 1 . 1 14 14 SER HA H 1 4.088 0.02 . 1 . . . . . 14 SER HA . 27986 1
68 . 1 . 1 14 14 SER CA C 13 56.489 0.3 . 1 . . . . . 14 SER CA . 27986 1
69 . 1 . 1 14 14 SER CB C 13 63.946 0.3 . 1 . . . . . 14 SER CB . 27986 1
70 . 1 . 1 14 14 SER N N 15 113.916 0.3 . 1 . . . . . 14 SER N . 27986 1
71 . 1 . 1 15 15 PHE H H 1 8.142 0.02 . 1 . . . . . 15 PHE H . 27986 1
72 . 1 . 1 15 15 PHE CA C 13 53.712 0.3 . 1 . . . . . 15 PHE CA . 27986 1
73 . 1 . 1 15 15 PHE CB C 13 41.948 0.3 . 1 . . . . . 15 PHE CB . 27986 1
74 . 1 . 1 15 15 PHE N N 15 116.24 0.3 . 1 . . . . . 15 PHE N . 27986 1
75 . 1 . 1 16 16 THR H H 1 8.634 0.02 . 1 . . . . . 16 THR H . 27986 1
76 . 1 . 1 16 16 THR HG21 H 1 1.914 0.02 . 1 . . . . . 16 THR HG2 . 27986 1
77 . 1 . 1 16 16 THR HG22 H 1 1.914 0.02 . 1 . . . . . 16 THR HG2 . 27986 1
78 . 1 . 1 16 16 THR HG23 H 1 1.914 0.02 . 1 . . . . . 16 THR HG2 . 27986 1
79 . 1 . 1 16 16 THR CA C 13 61.986 0.3 . 1 . . . . . 16 THR CA . 27986 1
80 . 1 . 1 16 16 THR CB C 13 68.98 0.3 . 1 . . . . . 16 THR CB . 27986 1
81 . 1 . 1 16 16 THR N N 15 115.835 0.3 . 1 . . . . . 16 THR N . 27986 1
82 . 1 . 1 17 17 SER H H 1 8.911 0.02 . 1 . . . . . 17 SER H . 27986 1
83 . 1 . 1 17 17 SER CA C 13 58.724 0.3 . 1 . . . . . 17 SER CA . 27986 1
84 . 1 . 1 17 17 SER CB C 13 63.565 0.3 . 1 . . . . . 17 SER CB . 27986 1
85 . 1 . 1 17 17 SER N N 15 122.901 0.3 . 1 . . . . . 17 SER N . 27986 1
86 . 1 . 1 18 18 LYS H H 1 7.953 0.02 . 1 . . . . . 18 LYS H . 27986 1
87 . 1 . 1 18 18 LYS HA H 1 4.25 0.02 . 1 . . . . . 18 LYS HA . 27986 1
88 . 1 . 1 18 18 LYS CA C 13 54.312 0.3 . 1 . . . . . 18 LYS CA . 27986 1
89 . 1 . 1 18 18 LYS CB C 13 33.651 0.3 . 1 . . . . . 18 LYS CB . 27986 1
90 . 1 . 1 18 18 LYS N N 15 122.973 0.3 . 1 . . . . . 18 LYS N . 27986 1
91 . 1 . 1 19 19 MET H H 1 7.933 0.02 . 1 . . . . . 19 MET H . 27986 1
92 . 1 . 1 19 19 MET CA C 13 54.895 0.3 . 1 . . . . . 19 MET CA . 27986 1
93 . 1 . 1 19 19 MET CB C 13 31.63 0.3 . 1 . . . . . 19 MET CB . 27986 1
94 . 1 . 1 19 19 MET N N 15 120.878 0.3 . 1 . . . . . 19 MET N . 27986 1
95 . 1 . 1 20 20 ILE H H 1 5.694 0.02 . 1 . . . . . 20 ILE H . 27986 1
96 . 1 . 1 20 20 ILE CA C 13 57.688 0.3 . 1 . . . . . 20 ILE CA . 27986 1
97 . 1 . 1 20 20 ILE CB C 13 40.519 0.3 . 1 . . . . . 20 ILE CB . 27986 1
98 . 1 . 1 20 20 ILE N N 15 124.714 0.3 . 1 . . . . . 20 ILE N . 27986 1
99 . 1 . 1 22 22 MET H H 1 8.349 0.02 . 1 . . . . . 22 MET H . 27986 1
100 . 1 . 1 22 22 MET CA C 13 57.165 0.3 . 1 . . . . . 22 MET CA . 27986 1
101 . 1 . 1 22 22 MET CB C 13 31.282 0.3 . 1 . . . . . 22 MET CB . 27986 1
102 . 1 . 1 22 22 MET N N 15 125.147 0.3 . 1 . . . . . 22 MET N . 27986 1
103 . 1 . 1 23 23 SER H H 1 8.2 0.02 . 1 . . . . . 23 SER H . 27986 1
104 . 1 . 1 23 23 SER CA C 13 59.472 0.3 . 1 . . . . . 23 SER CA . 27986 1
105 . 1 . 1 23 23 SER CB C 13 61.89 0.3 . 1 . . . . . 23 SER CB . 27986 1
106 . 1 . 1 23 23 SER N N 15 111.405 0.3 . 1 . . . . . 23 SER N . 27986 1
107 . 1 . 1 24 24 ARG H H 1 7.587 0.02 . 1 . . . . . 24 ARG H . 27986 1
108 . 1 . 1 24 24 ARG CA C 13 55.165 0.3 . 1 . . . . . 24 ARG CA . 27986 1
109 . 1 . 1 24 24 ARG CB C 13 30.183 0.3 . 1 . . . . . 24 ARG CB . 27986 1
110 . 1 . 1 24 24 ARG N N 15 118.093 0.3 . 1 . . . . . 24 ARG N . 27986 1
111 . 1 . 1 25 25 LEU H H 1 7.666 0.02 . 1 . . . . . 25 LEU H . 27986 1
112 . 1 . 1 25 25 LEU HA H 1 4.101 0.02 . 1 . . . . . 25 LEU HA . 27986 1
113 . 1 . 1 25 25 LEU HB2 H 1 1.799 0.02 . 1 . . . . . 25 LEU HB2 . 27986 1
114 . 1 . 1 25 25 LEU CA C 13 54.998 0.3 . 1 . . . . . 25 LEU CA . 27986 1
115 . 1 . 1 25 25 LEU CB C 13 43.53 0.3 . 1 . . . . . 25 LEU CB . 27986 1
116 . 1 . 1 25 25 LEU N N 15 119.235 0.3 . 1 . . . . . 25 LEU N . 27986 1
117 . 1 . 1 26 26 GLU H H 1 9.162 0.02 . 1 . . . . . 26 GLU H . 27986 1
118 . 1 . 1 26 26 GLU CA C 13 56.427 0.3 . 1 . . . . . 26 GLU CA . 27986 1
119 . 1 . 1 26 26 GLU CB C 13 33.078 0.3 . 1 . . . . . 26 GLU CB . 27986 1
120 . 1 . 1 26 26 GLU N N 15 119.331 0.3 . 1 . . . . . 26 GLU N . 27986 1
121 . 1 . 1 27 27 SER H H 1 8.142 0.02 . 1 . . . . . 27 SER H . 27986 1
122 . 1 . 1 27 27 SER CA C 13 57.919 0.3 . 1 . . . . . 27 SER CA . 27986 1
123 . 1 . 1 27 27 SER CB C 13 63.884 0.3 . 1 . . . . . 27 SER CB . 27986 1
124 . 1 . 1 27 27 SER N N 15 110.385 0.3 . 1 . . . . . 27 SER N . 27986 1
125 . 1 . 1 28 28 TYR H H 1 8.284 0.02 . 1 . . . . . 28 TYR H . 27986 1
126 . 1 . 1 28 28 TYR CA C 13 55.71 0.3 . 1 . . . . . 28 TYR CA . 27986 1
127 . 1 . 1 28 28 TYR CB C 13 41.886 0.3 . 1 . . . . . 28 TYR CB . 27986 1
128 . 1 . 1 28 28 TYR N N 15 114.704 0.3 . 1 . . . . . 28 TYR N . 27986 1
129 . 1 . 1 29 29 LYS H H 1 9.127 0.02 . 1 . . . . . 29 LYS H . 27986 1
130 . 1 . 1 29 29 LYS CA C 13 54.032 0.3 . 1 . . . . . 29 LYS CA . 27986 1
131 . 1 . 1 29 29 LYS CB C 13 35.299 0.3 . 1 . . . . . 29 LYS CB . 27986 1
132 . 1 . 1 29 29 LYS N N 15 118.785 0.3 . 1 . . . . . 29 LYS N . 27986 1
133 . 1 . 1 30 30 ARG H H 1 8.915 0.02 . 1 . . . . . 30 ARG H . 27986 1
134 . 1 . 1 30 30 ARG HD3 H 1 2.531 0.02 . 1 . . . . . 30 ARG HD3 . 27986 1
135 . 1 . 1 30 30 ARG CA C 13 55.425 0.3 . 1 . . . . . 30 ARG CA . 27986 1
136 . 1 . 1 30 30 ARG CB C 13 31.881 0.3 . 1 . . . . . 30 ARG CB . 27986 1
137 . 1 . 1 30 30 ARG N N 15 120.077 0.3 . 1 . . . . . 30 ARG N . 27986 1
138 . 1 . 1 31 31 ILE H H 1 8.521 0.02 . 1 . . . . . 31 ILE H . 27986 1
139 . 1 . 1 31 31 ILE HA H 1 4.56 0.02 . 1 . . . . . 31 ILE HA . 27986 1
140 . 1 . 1 31 31 ILE CA C 13 60.432 0.3 . 1 . . . . . 31 ILE CA . 27986 1
141 . 1 . 1 31 31 ILE CB C 13 38.497 0.3 . 1 . . . . . 31 ILE CB . 27986 1
142 . 1 . 1 31 31 ILE N N 15 123.824 0.3 . 1 . . . . . 31 ILE N . 27986 1
143 . 1 . 1 32 32 THR H H 1 8.407 0.02 . 1 . . . . . 32 THR H . 27986 1
144 . 1 . 1 32 32 THR CA C 13 60.204 0.3 . 1 . . . . . 32 THR CA . 27986 1
145 . 1 . 1 32 32 THR CB C 13 69.691 0.3 . 1 . . . . . 32 THR CB . 27986 1
146 . 1 . 1 32 32 THR N N 15 115.378 0.3 . 1 . . . . . 32 THR N . 27986 1
147 . 1 . 1 33 33 SER H H 1 7.636 0.02 . 1 . . . . . 33 SER H . 27986 1
148 . 1 . 1 33 33 SER CA C 13 58.176 0.3 . 1 . . . . . 33 SER CA . 27986 1
149 . 1 . 1 33 33 SER CB C 13 63.221 0.3 . 1 . . . . . 33 SER CB . 27986 1
150 . 1 . 1 33 33 SER N N 15 116.243 0.3 . 1 . . . . . 33 SER N . 27986 1
151 . 1 . 1 34 34 SER H H 1 7.588 0.02 . 1 . . . . . 34 SER H . 27986 1
152 . 1 . 1 34 34 SER CA C 13 58.13 0.3 . 1 . . . . . 34 SER CA . 27986 1
153 . 1 . 1 34 34 SER CB C 13 63.346 0.3 . 1 . . . . . 34 SER CB . 27986 1
154 . 1 . 1 34 34 SER N N 15 116.224 0.3 . 1 . . . . . 34 SER N . 27986 1
155 . 1 . 1 35 35 ARG H H 1 8.003 0.02 . 1 . . . . . 35 ARG H . 27986 1
156 . 1 . 1 35 35 ARG HA H 1 4.474 0.02 . 1 . . . . . 35 ARG HA . 27986 1
157 . 1 . 1 35 35 ARG CA C 13 53.278 0.3 . 1 . . . . . 35 ARG CA . 27986 1
158 . 1 . 1 35 35 ARG CB C 13 30.887 0.3 . 1 . . . . . 35 ARG CB . 27986 1
159 . 1 . 1 35 35 ARG N N 15 121.908 0.3 . 1 . . . . . 35 ARG N . 27986 1
160 . 1 . 1 36 36 CYS H H 1 7.164 0.02 . 1 . . . . . 36 CYS H . 27986 1
161 . 1 . 1 36 36 CYS HG H 1 1.194 0.02 . 1 . . . . . 36 CYS HG . 27986 1
162 . 1 . 1 36 36 CYS CA C 13 50.756 0.3 . 1 . . . . . 36 CYS CA . 27986 1
163 . 1 . 1 36 36 CYS CB C 13 34.864 0.3 . 1 . . . . . 36 CYS CB . 27986 1
164 . 1 . 1 36 36 CYS N N 15 115.963 0.3 . 1 . . . . . 36 CYS N . 27986 1
165 . 1 . 1 38 38 LYS H H 1 6.583 0.02 . 1 . . . . . 38 LYS H . 27986 1
166 . 1 . 1 38 38 LYS HA H 1 4.374 0.02 . 1 . . . . . 38 LYS HA . 27986 1
167 . 1 . 1 38 38 LYS HZ1 H 1 7.356 0.02 . 1 . . . . . 38 LYS HZ . 27986 1
168 . 1 . 1 38 38 LYS HZ2 H 1 7.356 0.02 . 1 . . . . . 38 LYS HZ . 27986 1
169 . 1 . 1 38 38 LYS HZ3 H 1 7.356 0.02 . 1 . . . . . 38 LYS HZ . 27986 1
170 . 1 . 1 38 38 LYS CA C 13 53.816 0.3 . 1 . . . . . 38 LYS CA . 27986 1
171 . 1 . 1 38 38 LYS CB C 13 35.266 0.3 . 1 . . . . . 38 LYS CB . 27986 1
172 . 1 . 1 38 38 LYS N N 15 110.744 0.3 . 1 . . . . . 38 LYS N . 27986 1
173 . 1 . 1 39 39 GLU H H 1 8.433 0.02 . 1 . . . . . 39 GLU H . 27986 1
174 . 1 . 1 39 39 GLU CA C 13 56.386 0.3 . 1 . . . . . 39 GLU CA . 27986 1
175 . 1 . 1 39 39 GLU CB C 13 28.933 0.3 . 1 . . . . . 39 GLU CB . 27986 1
176 . 1 . 1 39 39 GLU N N 15 123.392 0.3 . 1 . . . . . 39 GLU N . 27986 1
177 . 1 . 1 40 40 ALA H H 1 8.661 0.02 . 1 . . . . . 40 ALA H . 27986 1
178 . 1 . 1 40 40 ALA CA C 13 50.519 0.3 . 1 . . . . . 40 ALA CA . 27986 1
179 . 1 . 1 40 40 ALA CB C 13 25.193 0.3 . 1 . . . . . 40 ALA CB . 27986 1
180 . 1 . 1 40 40 ALA N N 15 121.212 0.3 . 1 . . . . . 40 ALA N . 27986 1
181 . 1 . 1 41 41 VAL H H 1 8.327 0.02 . 1 . . . . . 41 VAL H . 27986 1
182 . 1 . 1 41 41 VAL CA C 13 60.957 0.3 . 1 . . . . . 41 VAL CA . 27986 1
183 . 1 . 1 41 41 VAL CB C 13 33.818 0.3 . 1 . . . . . 41 VAL CB . 27986 1
184 . 1 . 1 41 41 VAL N N 15 122.368 0.3 . 1 . . . . . 41 VAL N . 27986 1
185 . 1 . 1 42 42 VAL H H 1 8.97 0.02 . 1 . . . . . 42 VAL H . 27986 1
186 . 1 . 1 42 42 VAL HG21 H 1 0.523 0.02 . 1 . . . . . 42 VAL HG2 . 27986 1
187 . 1 . 1 42 42 VAL HG22 H 1 0.523 0.02 . 1 . . . . . 42 VAL HG2 . 27986 1
188 . 1 . 1 42 42 VAL HG23 H 1 0.523 0.02 . 1 . . . . . 42 VAL HG2 . 27986 1
189 . 1 . 1 42 42 VAL CA C 13 60.491 0.3 . 1 . . . . . 42 VAL CA . 27986 1
190 . 1 . 1 42 42 VAL CB C 13 33.085 0.3 . 1 . . . . . 42 VAL CB . 27986 1
191 . 1 . 1 42 42 VAL N N 15 125.525 0.3 . 1 . . . . . 42 VAL N . 27986 1
192 . 1 . 1 43 43 PHE H H 1 9.25 0.02 . 1 . . . . . 43 PHE H . 27986 1
193 . 1 . 1 43 43 PHE CA C 13 57.714 0.3 . 1 . . . . . 43 PHE CA . 27986 1
194 . 1 . 1 43 43 PHE CB C 13 40.915 0.3 . 1 . . . . . 43 PHE CB . 27986 1
195 . 1 . 1 43 43 PHE N N 15 125.2 0.3 . 1 . . . . . 43 PHE N . 27986 1
196 . 1 . 1 44 44 VAL H H 1 8.8 0.02 . 1 . . . . . 44 VAL H . 27986 1
197 . 1 . 1 44 44 VAL CA C 13 60.762 0.3 . 1 . . . . . 44 VAL CA . 27986 1
198 . 1 . 1 44 44 VAL CB C 13 31.731 0.3 . 1 . . . . . 44 VAL CB . 27986 1
199 . 1 . 1 44 44 VAL N N 15 122.334 0.3 . 1 . . . . . 44 VAL N . 27986 1
200 . 1 . 1 45 45 THR H H 1 9.373 0.02 . 1 . . . . . 45 THR H . 27986 1
201 . 1 . 1 45 45 THR HG1 H 1 6.374 0.02 . 1 . . . . . 45 THR HG1 . 27986 1
202 . 1 . 1 45 45 THR CA C 13 60.255 0.3 . 1 . . . . . 45 THR CA . 27986 1
203 . 1 . 1 45 45 THR CB C 13 71.155 0.3 . 1 . . . . . 45 THR CB . 27986 1
204 . 1 . 1 45 45 THR N N 15 118.184 0.3 . 1 . . . . . 45 THR N . 27986 1
205 . 1 . 1 46 46 LYS H H 1 8.62 0.02 . 1 . . . . . 46 LYS H . 27986 1
206 . 1 . 1 46 46 LYS HE2 H 1 2.56 0.02 . 1 . . . . . 46 LYS HE2 . 27986 1
207 . 1 . 1 46 46 LYS CA C 13 58.469 0.3 . 1 . . . . . 46 LYS CA . 27986 1
208 . 1 . 1 46 46 LYS CB C 13 31.979 0.3 . 1 . . . . . 46 LYS CB . 27986 1
209 . 1 . 1 46 46 LYS N N 15 119.751 0.3 . 1 . . . . . 46 LYS N . 27986 1
210 . 1 . 1 47 47 LEU H H 1 7.434 0.02 . 1 . . . . . 47 LEU H . 27986 1
211 . 1 . 1 47 47 LEU HB2 H 1 1.902 0.02 . 1 . . . . . 47 LEU HB2 . 27986 1
212 . 1 . 1 47 47 LEU CA C 13 53.772 0.3 . 1 . . . . . 47 LEU CA . 27986 1
213 . 1 . 1 47 47 LEU CB C 13 40.022 0.3 . 1 . . . . . 47 LEU CB . 27986 1
214 . 1 . 1 47 47 LEU N N 15 117.811 0.3 . 1 . . . . . 47 LEU N . 27986 1
215 . 1 . 1 48 48 LYS H H 1 8.192 0.02 . 1 . . . . . 48 LYS H . 27986 1
216 . 1 . 1 48 48 LYS CA C 13 56.103 0.3 . 1 . . . . . 48 LYS CA . 27986 1
217 . 1 . 1 48 48 LYS CB C 13 27.28 0.3 . 1 . . . . . 48 LYS CB . 27986 1
218 . 1 . 1 48 48 LYS N N 15 113.582 0.3 . 1 . . . . . 48 LYS N . 27986 1
219 . 1 . 1 49 49 ARG H H 1 7.326 0.02 . 1 . . . . . 49 ARG H . 27986 1
220 . 1 . 1 49 49 ARG CA C 13 54.982 0.3 . 1 . . . . . 49 ARG CA . 27986 1
221 . 1 . 1 49 49 ARG CB C 13 30.192 0.3 . 1 . . . . . 49 ARG CB . 27986 1
222 . 1 . 1 49 49 ARG N N 15 118.957 0.3 . 1 . . . . . 49 ARG N . 27986 1
223 . 1 . 1 50 50 GLU H H 1 8.379 0.02 . 1 . . . . . 50 GLU H . 27986 1
224 . 1 . 1 50 50 GLU HA H 1 4.3 0.02 . 1 . . . . . 50 GLU HA . 27986 1
225 . 1 . 1 50 50 GLU CA C 13 54.794 0.3 . 1 . . . . . 50 GLU CA . 27986 1
226 . 1 . 1 50 50 GLU CB C 13 31.46 0.3 . 1 . . . . . 50 GLU CB . 27986 1
227 . 1 . 1 50 50 GLU N N 15 121.792 0.3 . 1 . . . . . 50 GLU N . 27986 1
228 . 1 . 1 51 51 VAL H H 1 9.31 0.02 . 1 . . . . . 51 VAL H . 27986 1
229 . 1 . 1 51 51 VAL HA H 1 4.349 0.02 . 1 . . . . . 51 VAL HA . 27986 1
230 . 1 . 1 51 51 VAL CA C 13 60.763 0.3 . 1 . . . . . 51 VAL CA . 27986 1
231 . 1 . 1 51 51 VAL CB C 13 35.273 0.3 . 1 . . . . . 51 VAL CB . 27986 1
232 . 1 . 1 51 51 VAL N N 15 122.598 0.3 . 1 . . . . . 51 VAL N . 27986 1
233 . 1 . 1 52 52 CYS H H 1 8.943 0.02 . 1 . . . . . 52 CYS H . 27986 1
234 . 1 . 1 52 52 CYS HA H 1 4.535 0.02 . 1 . . . . . 52 CYS HA . 27986 1
235 . 1 . 1 52 52 CYS CA C 13 58.09 0.3 . 1 . . . . . 52 CYS CA . 27986 1
236 . 1 . 1 52 52 CYS CB C 13 46.964 0.3 . 1 . . . . . 52 CYS CB . 27986 1
237 . 1 . 1 52 52 CYS N N 15 125.744 0.3 . 1 . . . . . 52 CYS N . 27986 1
238 . 1 . 1 53 53 ALA H H 1 10.007 0.02 . 1 . . . . . 53 ALA H . 27986 1
239 . 1 . 1 53 53 ALA CA C 13 50.366 0.3 . 1 . . . . . 53 ALA CA . 27986 1
240 . 1 . 1 53 53 ALA CB C 13 23.181 0.3 . 1 . . . . . 53 ALA CB . 27986 1
241 . 1 . 1 53 53 ALA N N 15 126.664 0.3 . 1 . . . . . 53 ALA N . 27986 1
242 . 1 . 1 54 54 ASP H H 1 8.088 0.02 . 1 . . . . . 54 ASP H . 27986 1
243 . 1 . 1 54 54 ASP HA H 1 4.287 0.02 . 1 . . . . . 54 ASP HA . 27986 1
244 . 1 . 1 54 54 ASP CA C 13 50.152 0.3 . 1 . . . . . 54 ASP CA . 27986 1
245 . 1 . 1 54 54 ASP CB C 13 41.637 0.3 . 1 . . . . . 54 ASP CB . 27986 1
246 . 1 . 1 54 54 ASP N N 15 121.505 0.3 . 1 . . . . . 54 ASP N . 27986 1
247 . 1 . 1 56 56 LYS H H 1 7.981 0.02 . 1 . . . . . 56 LYS H . 27986 1
248 . 1 . 1 56 56 LYS HA H 1 3.815 0.02 . 1 . . . . . 56 LYS HA . 27986 1
249 . 1 . 1 56 56 LYS CA C 13 56.117 0.3 . 1 . . . . . 56 LYS CA . 27986 1
250 . 1 . 1 56 56 LYS CB C 13 31.372 0.3 . 1 . . . . . 56 LYS CB . 27986 1
251 . 1 . 1 56 56 LYS N N 15 115.107 0.3 . 1 . . . . . 56 LYS N . 27986 1
252 . 1 . 1 57 57 LYS H H 1 7.236 0.02 . 1 . . . . . 57 LYS H . 27986 1
253 . 1 . 1 57 57 LYS HA H 1 4.088 0.02 . 1 . . . . . 57 LYS HA . 27986 1
254 . 1 . 1 57 57 LYS CA C 13 53.85 0.3 . 1 . . . . . 57 LYS CA . 27986 1
255 . 1 . 1 57 57 LYS CB C 13 31.846 0.3 . 1 . . . . . 57 LYS CB . 27986 1
256 . 1 . 1 57 57 LYS N N 15 118.831 0.3 . 1 . . . . . 57 LYS N . 27986 1
257 . 1 . 1 58 58 GLU H H 1 8.911 0.02 . 1 . . . . . 58 GLU H . 27986 1
258 . 1 . 1 58 58 GLU CA C 13 59.898 0.3 . 1 . . . . . 58 GLU CA . 27986 1
259 . 1 . 1 58 58 GLU CB C 13 28.194 0.3 . 1 . . . . . 58 GLU CB . 27986 1
260 . 1 . 1 58 58 GLU N N 15 124.883 0.3 . 1 . . . . . 58 GLU N . 27986 1
261 . 1 . 1 59 59 TRP H H 1 8.172 0.02 . 1 . . . . . 59 TRP H . 27986 1
262 . 1 . 1 59 59 TRP CA C 13 59.236 0.3 . 1 . . . . . 59 TRP CA . 27986 1
263 . 1 . 1 59 59 TRP CB C 13 26.161 0.3 . 1 . . . . . 59 TRP CB . 27986 1
264 . 1 . 1 59 59 TRP N N 15 116.451 0.3 . 1 . . . . . 59 TRP N . 27986 1
265 . 1 . 1 60 60 VAL H H 1 5.513 0.02 . 1 . . . . . 60 VAL H . 27986 1
266 . 1 . 1 60 60 VAL HB H 1 1.243 0.02 . 1 . . . . . 60 VAL HB . 27986 1
267 . 1 . 1 60 60 VAL CA C 13 65.651 0.3 . 1 . . . . . 60 VAL CA . 27986 1
268 . 1 . 1 60 60 VAL CB C 13 30.203 0.3 . 1 . . . . . 60 VAL CB . 27986 1
269 . 1 . 1 60 60 VAL N N 15 122.027 0.3 . 1 . . . . . 60 VAL N . 27986 1
270 . 1 . 1 61 61 GLN H H 1 7.08 0.02 . 1 . . . . . 61 GLN H . 27986 1
271 . 1 . 1 61 61 GLN HA H 1 3.964 0.02 . 1 . . . . . 61 GLN HA . 27986 1
272 . 1 . 1 61 61 GLN CA C 13 58.181 0.3 . 1 . . . . . 61 GLN CA . 27986 1
273 . 1 . 1 61 61 GLN CB C 13 27.057 0.3 . 1 . . . . . 61 GLN CB . 27986 1
274 . 1 . 1 61 61 GLN N N 15 116.54 0.3 . 1 . . . . . 61 GLN N . 27986 1
275 . 1 . 1 62 62 THR H H 1 8.591 0.02 . 1 . . . . . 62 THR H . 27986 1
276 . 1 . 1 62 62 THR HA H 1 3.741 0.02 . 1 . . . . . 62 THR HA . 27986 1
277 . 1 . 1 62 62 THR CA C 13 66.259 0.3 . 1 . . . . . 62 THR CA . 27986 1
278 . 1 . 1 62 62 THR CB C 13 68.11 0.3 . 1 . . . . . 62 THR CB . 27986 1
279 . 1 . 1 62 62 THR N N 15 118.256 0.3 . 1 . . . . . 62 THR N . 27986 1
280 . 1 . 1 63 63 TYR H H 1 8.668 0.02 . 1 . . . . . 63 TYR H . 27986 1
281 . 1 . 1 63 63 TYR CA C 13 59.316 0.3 . 1 . . . . . 63 TYR CA . 27986 1
282 . 1 . 1 63 63 TYR CB C 13 36.454 0.3 . 1 . . . . . 63 TYR CB . 27986 1
283 . 1 . 1 63 63 TYR N N 15 123.997 0.3 . 1 . . . . . 63 TYR N . 27986 1
284 . 1 . 1 64 64 ILE H H 1 8.082 0.02 . 1 . . . . . 64 ILE H . 27986 1
285 . 1 . 1 64 64 ILE HA H 1 4.25 0.02 . 1 . . . . . 64 ILE HA . 27986 1
286 . 1 . 1 64 64 ILE CA C 13 65.997 0.3 . 1 . . . . . 64 ILE CA . 27986 1
287 . 1 . 1 64 64 ILE CB C 13 36.934 0.3 . 1 . . . . . 64 ILE CB . 27986 1
288 . 1 . 1 64 64 ILE N N 15 119.278 0.3 . 1 . . . . . 64 ILE N . 27986 1
289 . 1 . 1 65 65 LYS H H 1 7.315 0.02 . 1 . . . . . 65 LYS H . 27986 1
290 . 1 . 1 65 65 LYS CA C 13 59.055 0.3 . 1 . . . . . 65 LYS CA . 27986 1
291 . 1 . 1 65 65 LYS CB C 13 31.26 0.3 . 1 . . . . . 65 LYS CB . 27986 1
292 . 1 . 1 65 65 LYS N N 15 117.793 0.3 . 1 . . . . . 65 LYS N . 27986 1
293 . 1 . 1 66 66 ASN H H 1 7.994 0.02 . 1 . . . . . 66 ASN H . 27986 1
294 . 1 . 1 66 66 ASN HA H 1 3.716 0.02 . 1 . . . . . 66 ASN HA . 27986 1
295 . 1 . 1 66 66 ASN HB2 H 1 2.771 0.02 . 1 . . . . . 66 ASN HB2 . 27986 1
296 . 1 . 1 66 66 ASN CA C 13 55.449 0.3 . 1 . . . . . 66 ASN CA . 27986 1
297 . 1 . 1 66 66 ASN CB C 13 37.971 0.3 . 1 . . . . . 66 ASN CB . 27986 1
298 . 1 . 1 66 66 ASN N N 15 117.39 0.3 . 1 . . . . . 66 ASN N . 27986 1
299 . 1 . 1 67 67 LEU H H 1 8.638 0.02 . 1 . . . . . 67 LEU H . 27986 1
300 . 1 . 1 67 67 LEU CA C 13 57.701 0.3 . 1 . . . . . 67 LEU CA . 27986 1
301 . 1 . 1 67 67 LEU CB C 13 41.114 0.3 . 1 . . . . . 67 LEU CB . 27986 1
302 . 1 . 1 67 67 LEU N N 15 122.371 0.3 . 1 . . . . . 67 LEU N . 27986 1
303 . 1 . 1 68 68 ASP H H 1 8.642 0.02 . 1 . . . . . 68 ASP H . 27986 1
304 . 1 . 1 68 68 ASP HB3 H 1 2.523 0.02 . 1 . . . . . 68 ASP HB3 . 27986 1
305 . 1 . 1 68 68 ASP CA C 13 56.468 0.3 . 1 . . . . . 68 ASP CA . 27986 1
306 . 1 . 1 68 68 ASP CB C 13 39.623 0.3 . 1 . . . . . 68 ASP CB . 27986 1
307 . 1 . 1 68 68 ASP N N 15 120.29 0.3 . 1 . . . . . 68 ASP N . 27986 1
308 . 1 . 1 69 69 ARG H H 1 7.686 0.02 . 1 . . . . . 69 ARG H . 27986 1
309 . 1 . 1 69 69 ARG HA H 1 4.101 0.02 . 1 . . . . . 69 ARG HA . 27986 1
310 . 1 . 1 69 69 ARG HB2 H 1 1.84 0.02 . 1 . . . . . 69 ARG HB2 . 27986 1
311 . 1 . 1 69 69 ARG CA C 13 57.624 0.3 . 1 . . . . . 69 ARG CA . 27986 1
312 . 1 . 1 69 69 ARG CB C 13 29.582 0.3 . 1 . . . . . 69 ARG CB . 27986 1
313 . 1 . 1 69 69 ARG N N 15 119.206 0.3 . 1 . . . . . 69 ARG N . 27986 1
314 . 1 . 1 70 70 ASN H H 1 7.955 0.02 . 1 . . . . . 70 ASN H . 27986 1
315 . 1 . 1 70 70 ASN HA H 1 4.498 0.02 . 1 . . . . . 70 ASN HA . 27986 1
316 . 1 . 1 70 70 ASN HB2 H 1 2.784 0.02 . 1 . . . . . 70 ASN HB2 . 27986 1
317 . 1 . 1 70 70 ASN CA C 13 53.601 0.3 . 1 . . . . . 70 ASN CA . 27986 1
318 . 1 . 1 70 70 ASN CB C 13 38.033 0.3 . 1 . . . . . 70 ASN CB . 27986 1
319 . 1 . 1 70 70 ASN N N 15 117.53 0.3 . 1 . . . . . 70 ASN N . 27986 1
320 . 1 . 1 71 71 GLN H H 1 7.982 0.02 . 1 . . . . . 71 GLN H . 27986 1
321 . 1 . 1 71 71 GLN HA H 1 4.213 0.02 . 1 . . . . . 71 GLN HA . 27986 1
322 . 1 . 1 71 71 GLN CA C 13 55.924 0.3 . 1 . . . . . 71 GLN CA . 27986 1
323 . 1 . 1 71 71 GLN CB C 13 28.525 0.3 . 1 . . . . . 71 GLN CB . 27986 1
324 . 1 . 1 71 71 GLN N N 15 118.801 0.3 . 1 . . . . . 71 GLN N . 27986 1
325 . 1 . 1 72 72 MET H H 1 8.115 0.02 . 1 . . . . . 72 MET H . 27986 1
326 . 1 . 1 72 72 MET HA H 1 4.387 0.02 . 1 . . . . . 72 MET HA . 27986 1
327 . 1 . 1 72 72 MET HG2 H 1 2.511 0.02 . 1 . . . . . 72 MET HG2 . 27986 1
328 . 1 . 1 72 72 MET CA C 13 55.347 0.3 . 1 . . . . . 72 MET CA . 27986 1
329 . 1 . 1 72 72 MET CB C 13 31.881 0.3 . 1 . . . . . 72 MET CB . 27986 1
330 . 1 . 1 72 72 MET N N 15 119.978 0.3 . 1 . . . . . 72 MET N . 27986 1
331 . 1 . 1 73 73 ARG H H 1 8.152 0.02 . 1 . . . . . 73 ARG H . 27986 1
332 . 1 . 1 73 73 ARG HA H 1 4.287 0.02 . 1 . . . . . 73 ARG HA . 27986 1
333 . 1 . 1 73 73 ARG HB3 H 1 1.703 0.02 . 1 . . . . . 73 ARG HB3 . 27986 1
334 . 1 . 1 73 73 ARG CA C 13 55.343 0.3 . 1 . . . . . 73 ARG CA . 27986 1
335 . 1 . 1 73 73 ARG CB C 13 30.39 0.3 . 1 . . . . . 73 ARG CB . 27986 1
336 . 1 . 1 73 73 ARG N N 15 121.738 0.3 . 1 . . . . . 73 ARG N . 27986 1
337 . 1 . 1 74 74 SER H H 1 8.384 0.02 . 1 . . . . . 74 SER H . 27986 1
338 . 1 . 1 74 74 SER HA H 1 4.411 0.02 . 1 . . . . . 74 SER HA . 27986 1
339 . 1 . 1 74 74 SER CA C 13 57.763 0.3 . 1 . . . . . 74 SER CA . 27986 1
340 . 1 . 1 74 74 SER CB C 13 63.659 0.3 . 1 . . . . . 74 SER CB . 27986 1
341 . 1 . 1 74 74 SER N N 15 118.377 0.3 . 1 . . . . . 74 SER N . 27986 1
342 . 1 . 1 75 75 GLU H H 1 8.207 0.02 . 1 . . . . . 75 GLU H . 27986 1
343 . 1 . 1 75 75 GLU HA H 1 4.548 0.02 . 1 . . . . . 75 GLU HA . 27986 1
344 . 1 . 1 75 75 GLU CA C 13 53.728 0.3 . 1 . . . . . 75 GLU CA . 27986 1
345 . 1 . 1 75 75 GLU CB C 13 29.022 0.3 . 1 . . . . . 75 GLU CB . 27986 1
346 . 1 . 1 75 75 GLU N N 15 123.817 0.3 . 1 . . . . . 75 GLU N . 27986 1
stop_
save_