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 17156
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $standard_condition
_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
1 '2D 1H-15N HSQC' . . . 17156 1
2 '2D 1H-13C HSQC' . . . 17156 1
3 '2D 1H-13C TOCSY-HSQC' . . . 17156 1
4 '2D 1H-13C HMBC' . . . 17156 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
2 $SPARKY . . 17156 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 QUA C3 C 13 125.1 0.05 . 1 . . . . 0 QUA C3 . 17156 1
2 . 1 1 1 1 QUA HC3 H 1 7.34 0.02 . 1 . . . . 0 QUA H3 . 17156 1
3 . 1 1 1 1 QUA C4 C 13 156.4 0.05 . 1 . . . . 0 QUA C4 . 17156 1
4 . 1 1 1 1 QUA C5 C 13 126.1 0.05 . 1 . . . . 0 QUA C5 . 17156 1
5 . 1 1 1 1 QUA HC5 H 1 6.94 0.02 . 1 . . . . 0 QUA H5 . 17156 1
6 . 1 1 1 1 QUA C6 C 13 132.7 0.05 . 1 . . . . 0 QUA C6 . 17156 1
7 . 1 1 1 1 QUA HC6 H 1 6.38 0.02 . 1 . . . . 0 QUA H6 . 17156 1
8 . 1 1 1 1 QUA C7 C 13 62.3 0.05 . 1 . . . . 0 QUA C7 . 17156 1
9 . 1 1 1 1 QUA HC71 H 1 3.65 0.02 . 1 . . . . 0 QUA H7 . 17156 1
10 . 1 1 1 1 QUA C8 C 13 69.9 0.05 . 1 . . . . 0 QUA C8 . 17156 1
11 . 1 1 1 1 QUA HC8 H 1 4.64 0.02 . 1 . . . . 0 QUA H8 . 17156 1
12 . 1 1 1 1 QUA C9 C 13 157.2 0.05 . 1 . . . . 0 QUA C9 . 17156 1
13 . 1 1 1 1 QUA C10 C 13 129.9 0.05 . 1 . . . . 0 QUA C10 . 17156 1
14 . 1 1 1 1 QUA C11 C 13 163.5 0.05 . 1 . . . . 0 QUA C11 . 17156 1
15 . 1 1 1 1 QUA C13 C 13 67.2 0.05 . 1 . . . . 0 QUA C13 . 17156 1
16 . 1 1 1 1 QUA H13 H 1 5.37 0.02 . 1 . . . . 0 QUA H13 . 17156 1
17 . 1 1 1 1 QUA C14 C 13 25.8 0.05 . 1 . . . . 0 QUA C14 . 17156 1
18 . 1 1 1 1 QUA H141 H 1 1.40 0.02 . 1 . . . . 0 QUA H14# . 17156 1
19 . 1 1 1 1 QUA H142 H 1 1.40 0.02 . 1 . . . . 0 QUA H14# . 17156 1
20 . 1 1 1 1 QUA H143 H 1 1.40 0.02 . 1 . . . . 0 QUA H14# . 17156 1
21 . 1 1 2 2 ILE HA H 1 3.02 0.02 . 1 . . . . 1 ILE HA . 17156 1
22 . 1 1 2 2 ILE HB H 1 1.82 0.02 . 1 . . . . 1 ILE HB . 17156 1
23 . 1 1 2 2 ILE HG12 H 1 1.47 0.02 . 2 . . . . 1 ILE HG11 . 17156 1
24 . 1 1 2 2 ILE HG13 H 1 1.22 0.02 . 2 . . . . 1 ILE HG12 . 17156 1
25 . 1 1 2 2 ILE HG21 H 1 1.00 0.02 . 1 . . . . 1 ILE HG2# . 17156 1
26 . 1 1 2 2 ILE HG22 H 1 1.00 0.02 . 1 . . . . 1 ILE HG2# . 17156 1
27 . 1 1 2 2 ILE HG23 H 1 1.00 0.02 . 1 . . . . 1 ILE HG2# . 17156 1
28 . 1 1 2 2 ILE HD11 H 1 0.97 0.02 . 1 . . . . 1 ILE HD1# . 17156 1
29 . 1 1 2 2 ILE HD12 H 1 0.97 0.02 . 1 . . . . 1 ILE HD1# . 17156 1
30 . 1 1 2 2 ILE HD13 H 1 0.97 0.02 . 1 . . . . 1 ILE HD1# . 17156 1
31 . 1 1 2 2 ILE C C 13 177.2 0.05 . 1 . . . . 1 ILE C . 17156 1
32 . 1 1 2 2 ILE CA C 13 69.2 0.05 . 1 . . . . 1 ILE CA . 17156 1
33 . 1 1 2 2 ILE CB C 13 41.4 0.05 . 1 . . . . 1 ILE CB . 17156 1
34 . 1 1 2 2 ILE CG1 C 13 28.0 0.05 . 1 . . . . 1 ILE CG1 . 17156 1
35 . 1 1 2 2 ILE CG2 C 13 18.5 0.05 . 1 . . . . 1 ILE CG2 . 17156 1
36 . 1 1 2 2 ILE CD1 C 13 14.2 0.05 . 1 . . . . 1 ILE CD1 . 17156 1
37 . 1 1 3 3 ALA H H 1 7.77 0.02 . 1 . . . . 2 ALA HN . 17156 1
38 . 1 1 3 3 ALA HA H 1 3.87 0.02 . 1 . . . . 2 ALA HA . 17156 1
39 . 1 1 3 3 ALA HB1 H 1 1.27 0.02 . 1 . . . . 2 ALA HB# . 17156 1
40 . 1 1 3 3 ALA HB2 H 1 1.27 0.02 . 1 . . . . 2 ALA HB# . 17156 1
41 . 1 1 3 3 ALA HB3 H 1 1.27 0.02 . 1 . . . . 2 ALA HB# . 17156 1
42 . 1 1 3 3 ALA C C 13 171.2 0.05 . 1 . . . . 2 ALA C . 17156 1
43 . 1 1 3 3 ALA CA C 13 52.0 0.05 . 1 . . . . 2 ALA CA . 17156 1
44 . 1 1 3 3 ALA CB C 13 21.9 0.05 . 1 . . . . 2 ALA CB . 17156 1
45 . 1 1 3 3 ALA N N 15 121.0 0.05 . 1 . . . . 2 ALA N . 17156 1
46 . 1 1 4 4 DHA N N 15 120.6 0.05 . 1 . . . . 3 DHA N . 17156 1
47 . 1 1 4 4 DHA H H 1 7.92 0.02 . 1 . . . . 3 DHA HN . 17156 1
48 . 1 1 4 4 DHA C C 13 166.0 0.05 . 1 . . . . 3 DHA C . 17156 1
49 . 1 1 4 4 DHA CA C 13 135.1 0.05 . 1 . . . . 3 DHA CA . 17156 1
50 . 1 1 4 4 DHA CB C 13 105.0 0.05 . 1 . . . . 3 DHA CB . 17156 1
51 . 1 1 4 4 DHA HB1 H 1 5.85 0.02 . 2 . . . . 3 DHA HB1 . 17156 1
52 . 1 1 4 4 DHA HB2 H 1 5.37 0.02 . 2 . . . . 3 DHA HB2 . 17156 1
53 . 1 1 5 5 ALA H H 1 7.13 0.02 . 1 . . . . 4 ALA HN . 17156 1
54 . 1 1 5 5 ALA HA H 1 4.94 0.02 . 1 . . . . 4 ALA HA . 17156 1
55 . 1 1 5 5 ALA HB1 H 1 1.56 0.02 . 1 . . . . 4 ALA HB# . 17156 1
56 . 1 1 5 5 ALA HB2 H 1 1.56 0.02 . 1 . . . . 4 ALA HB# . 17156 1
57 . 1 1 5 5 ALA HB3 H 1 1.56 0.02 . 1 . . . . 4 ALA HB# . 17156 1
58 . 1 1 5 5 ALA C C 13 175.4 0.05 . 1 . . . . 4 ALA C . 17156 1
59 . 1 1 5 5 ALA CA C 13 55.1 0.05 . 1 . . . . 4 ALA CA . 17156 1
60 . 1 1 5 5 ALA CB C 13 21.9 0.05 . 1 . . . . 4 ALA CB . 17156 1
61 . 1 1 5 5 ALA N N 15 111.9 0.05 . 1 . . . . 4 ALA N . 17156 1
62 . 1 1 6 6 SER H H 1 9.77 0.02 . 1 . . . . 5 SER HN . 17156 1
63 . 1 1 6 6 SER HB2 H 1 4.20 0.02 . 2 . . . . 5 SER HB1 . 17156 1
64 . 1 1 6 6 SER HB3 H 1 2.18 0.02 . 2 . . . . 5 SER HB2 . 17156 1
65 . 1 1 6 6 SER C C 13 172.7 0.05 . 1 . . . . 5 SER C . 17156 1
66 . 1 1 6 6 SER CA C 13 61.5 0.05 . 1 . . . . 5 SER CA . 17156 1
67 . 1 1 6 6 SER CB C 13 36.2 0.05 . 1 . . . . 5 SER CB . 17156 1
68 . 1 1 6 6 SER N N 15 123.1 0.05 . 1 . . . . 5 SER N . 17156 1
69 . 1 1 7 7 BB9 HB H 1 8.19 0.02 . 1 . . . . 6 BB9 HB . 17156 1
70 . 1 1 7 7 BB9 C C 13 164.5 0.05 . 1 . . . . 6 BB9 C . 17156 1
71 . 1 1 7 7 BB9 CA C 13 149.1 0.05 . 1 . . . . 6 BB9 CA . 17156 1
72 . 1 1 7 7 BB9 CB C 13 127.9 0.05 . 1 . . . . 6 BB9 CB . 17156 1
73 . 1 1 8 8 THR H H 1 6.96 0.02 . 1 . . . . 7 THR HN . 17156 1
74 . 1 1 8 8 THR HA H 1 4.48 0.02 . 1 . . . . 7 THR HA . 17156 1
75 . 1 1 8 8 THR HB H 1 1.36 0.02 . 1 . . . . 7 THR HB . 17156 1
76 . 1 1 8 8 THR HG21 H 1 0.98 0.02 . 1 . . . . 7 THR HG2# . 17156 1
77 . 1 1 8 8 THR HG22 H 1 0.98 0.02 . 1 . . . . 7 THR HG2# . 17156 1
78 . 1 1 8 8 THR HG23 H 1 0.98 0.02 . 1 . . . . 7 THR HG2# . 17156 1
79 . 1 1 8 8 THR C C 13 168.3 0.05 . 1 . . . . 7 THR C . 17156 1
80 . 1 1 8 8 THR CA C 13 58.6 0.05 . 1 . . . . 7 THR CA . 17156 1
81 . 1 1 8 8 THR CB C 13 69.5 0.05 . 1 . . . . 7 THR CB . 17156 1
82 . 1 1 8 8 THR CG2 C 13 22.2 0.05 . 1 . . . . 7 THR CG2 . 17156 1
83 . 1 1 8 8 THR N N 15 112.5 0.05 . 1 . . . . 7 THR N . 17156 1
84 . 1 1 9 9 DBU H1 H 1 8.65 0.02 . 1 . . . . 8 DBU HN . 17156 1
85 . 1 1 9 9 DBU HB1 H 1 6.25 0.02 . 1 . . . . 8 DBU HB . 17156 1
86 . 1 1 9 9 DBU HG1 H 1 1.68 0.02 . 1 . . . . 8 DBU HG# . 17156 1
87 . 1 1 9 9 DBU HG2 H 1 1.68 0.02 . 1 . . . . 8 DBU HG# . 17156 1
88 . 1 1 9 9 DBU HG3 H 1 1.68 0.02 . 1 . . . . 8 DBU HG# . 17156 1
89 . 1 1 9 9 DBU C C 13 173.4 0.05 . 1 . . . . 8 DBU C . 17156 1
90 . 1 1 9 9 DBU CA C 13 131.4 0.05 . 1 . . . . 8 DBU CA . 17156 1
91 . 1 1 9 9 DBU CB C 13 135.1 0.05 . 1 . . . . 8 DBU CB . 17156 1
92 . 1 1 9 9 DBU CG C 13 18.5 0.05 . 1 . . . . 8 DBU CG . 17156 1
93 . 1 1 9 9 DBU N N 15 123.0 0.05 . 1 . . . . 8 DBU N . 17156 1
94 . 1 1 10 10 DCY HA H 1 5.01 0.02 . 1 . . . . 9 DCY HA . 17156 1
95 . 1 1 10 10 DCY HB1 H 1 3.18 0.02 . 2 . . . . 9 DCY HB1 . 17156 1
96 . 1 1 10 10 DCY HB2 H 1 3.73 0.02 . 2 . . . . 9 DCY HB2 . 17156 1
97 . 1 1 10 10 DCY C C 13 175.0 0.05 . 1 . . . . 9 DCY C . 17156 1
98 . 1 1 10 10 DCY CA C 13 81.8 0.05 . 1 . . . . 9 DCY CA . 17156 1
99 . 1 1 10 10 DCY CB C 13 38.1 0.05 . 1 . . . . 9 DCY CB . 17156 1
100 . 1 1 11 11 TS9 H H 1 7.66 0.02 . 1 . . . . 10 TS9 HN . 17156 1
101 . 1 1 11 11 TS9 HA H 1 5.80 0.02 . 1 . . . . 10 TS9 HA . 17156 1
102 . 1 1 11 11 TS9 HG1 H 1 3.86 0.02 . 1 . . . . 10 TS9 HG1 . 17156 1
103 . 1 1 11 11 TS9 HG21 H 1 1.21 0.02 . 1 . . . . 10 TS9 HG2# . 17156 1
104 . 1 1 11 11 TS9 HG22 H 1 1.21 0.02 . 1 . . . . 10 TS9 HG2# . 17156 1
105 . 1 1 11 11 TS9 HG23 H 1 1.21 0.02 . 1 . . . . 10 TS9 HG2# . 17156 1
106 . 1 1 11 11 TS9 HD11 H 1 1.38 0.02 . 1 . . . . 10 TS9 HD1# . 17156 1
107 . 1 1 11 11 TS9 HD12 H 1 1.38 0.02 . 1 . . . . 10 TS9 HD1# . 17156 1
108 . 1 1 11 11 TS9 HD13 H 1 1.38 0.02 . 1 . . . . 10 TS9 HD1# . 17156 1
109 . 1 1 11 11 TS9 C C 13 168.7 0.05 . 1 . . . . 10 TS9 C . 17156 1
110 . 1 1 11 11 TS9 CA C 13 56.1 0.05 . 1 . . . . 10 TS9 CA . 17156 1
111 . 1 1 11 11 TS9 CB C 13 80.3 0.05 . 1 . . . . 10 TS9 CB . 17156 1
112 . 1 1 11 11 TS9 CG1 C 13 70.4 0.05 . 1 . . . . 10 TS9 CG1 . 17156 1
113 . 1 1 11 11 TS9 CG2 C 13 20.4 0.05 . 1 . . . . 10 TS9 CG2 . 17156 1
114 . 1 1 11 11 TS9 CD1 C 13 18.9 0.05 . 1 . . . . 10 TS9 CD1 . 17156 1
115 . 1 1 11 11 TS9 N N 15 119.5 0.05 . 1 . . . . 10 TS9 N . 17156 1
116 . 1 1 12 12 BB9 HB H 1 8.30 0.02 . 1 . . . . 11 BB9 HB . 17156 1
117 . 1 1 12 12 BB9 C C 13 164.8 0.05 . 1 . . . . 11 BB9 C . 17156 1
118 . 1 1 12 12 BB9 CA C 13 153.1 0.05 . 1 . . . . 11 BB9 CA . 17156 1
119 . 1 1 12 12 BB9 CB C 13 127.9 0.05 . 1 . . . . 11 BB9 CB . 17156 1
120 . 1 1 13 13 THR H H 1 8.76 0.02 . 1 . . . . 12 THR HN . 17156 1
121 . 1 1 13 13 THR HA H 1 5.84 0.02 . 1 . . . . 12 THR HA . 17156 1
122 . 1 1 13 13 THR HB H 1 6.49 0.02 . 1 . . . . 12 THR HB . 17156 1
123 . 1 1 13 13 THR HG21 H 1 1.80 0.02 . 1 . . . . 12 THR HG2# . 17156 1
124 . 1 1 13 13 THR HG22 H 1 1.80 0.02 . 1 . . . . 12 THR HG2# . 17156 1
125 . 1 1 13 13 THR HG23 H 1 1.80 0.02 . 1 . . . . 12 THR HG2# . 17156 1
126 . 1 1 13 13 THR C C 13 173.1 0.05 . 1 . . . . 12 THR C . 17156 1
127 . 1 1 13 13 THR CA C 13 58.7 0.05 . 1 . . . . 12 THR CA . 17156 1
128 . 1 1 13 13 THR CB C 13 74.7 0.05 . 1 . . . . 12 THR CB . 17156 1
129 . 1 1 13 13 THR CG2 C 13 21.7 0.05 . 1 . . . . 12 THR CG2 . 17156 1
130 . 1 1 13 13 THR N N 15 110.5 0.05 . 1 . . . . 12 THR N . 17156 1
131 . 1 1 14 14 BB9 HB H 1 7.56 0.02 . 1 . . . . 13 BB9 HB . 17156 1
132 . 1 1 14 14 BB9 HC H 1 4.60 0.02 . 1 . . . . 13 BB9 HC . 17156 1
133 . 1 1 14 14 BB9 C C 13 64.9 0.05 . 1 . . . . 13 BB9 C . 17156 1
134 . 1 1 14 14 BB9 CA C 13 160.1 0.05 . 1 . . . . 13 BB9 CA . 17156 1
135 . 1 1 14 14 BB9 CB C 13 121.3 0.05 . 1 . . . . 13 BB9 CB . 17156 1
136 . 1 1 15 15 DSN HA H 1 4.57 0.02 . 1 . . . . 14 DSN HA . 17156 1
137 . 1 1 15 15 DSN HB2 H 1 2.17 0.02 . 2 . . . . 14 DSN HB1 . 17156 1
138 . 1 1 15 15 DSN HB3 H 1 2.43 0.02 . 2 . . . . 14 DSN HB2 . 17156 1
139 . 1 1 15 15 DSN C C 13 174.9 0.05 . 1 . . . . 15 DSN C . 17156 1
140 . 1 1 15 15 DSN CA C 13 60.9 0.05 . 1 . . . . 14 DSN CA . 17156 1
141 . 1 1 15 15 DSN CB C 13 31.2 0.05 . 1 . . . . 14 DSN CB . 17156 1
142 . 1 1 16 16 BB9 HB H 1 8.24 0.02 . 1 . . . . 15 BB9 HB . 17156 1
143 . 1 1 16 16 BB9 C C 13 162.5 0.05 . 1 . . . . 15 BB9 C . 17156 1
144 . 1 1 16 16 BB9 CA C 13 152.1 0.05 . 1 . . . . 15 BB9 CA . 17156 1
145 . 1 1 16 16 BB9 CB C 13 127.3 0.05 . 1 . . . . 15 BB9 CB . 17156 1
146 . 1 1 17 17 DHA H H 1 9.98 0.02 . 1 . . . . 16 DHA HN . 17156 1
147 . 1 1 17 17 DHA HB1 H 1 6.75 0.02 . 2 . . . . 16 DHA HB1 . 17156 1
148 . 1 1 17 17 DHA HB2 H 1 5.63 0.02 . 2 . . . . 16 DHA HB2 . 17156 1
149 . 1 1 17 17 DHA C C 13 164.9 0.05 . 1 . . . . 16 DHA C . 17156 1
150 . 1 1 17 17 DHA CA C 13 137.1 0.05 . 1 . . . . 16 DHA CA . 17156 1
151 . 1 1 17 17 DHA CB C 13 106.2 0.05 . 1 . . . . 16 DHA CB . 17156 1
152 . 1 1 17 17 DHA N N 15 122.5 0.05 . 1 . . . . 16 DHA N . 17156 1
153 . 1 1 18 18 DHA H H 1 9.10 0.02 . 1 . . . . 17 DHA HN . 17156 1
154 . 1 1 18 18 DHA HB1 H 1 6.59 0.02 . 2 . . . . 17 DHA HB1 . 17156 1
155 . 1 1 18 18 DHA HB2 H 1 5.64 0.02 . 2 . . . . 17 DHA HB2 . 17156 1
156 . 1 1 18 18 DHA C C 13 168.8 0.05 . 1 . . . . 17 DHA C . 17156 1
157 . 1 1 18 18 DHA CA C 13 135.7 0.05 . 1 . . . . 17 DHA CA . 17156 1
158 . 1 1 18 18 DHA CB C 13 106.9 0.05 . 1 . . . . 17 DHA CB . 17156 1
159 . 1 1 18 18 DHA N N 15 116.5 0.05 . 1 . . . . 17 DHA N . 17156 1
160 . 1 1 19 19 NH2 HN1 H 1 7.34 0.02 . 2 . . . . 18 NH2 HN1 . 17156 1
161 . 1 1 19 19 NH2 HN2 H 1 6.41 0.02 . 2 . . . . 18 NH2 HN2 . 17156 1
stop_
save_