Content for NMR-STAR saveframe, "aromatic-assignment"
save_aromatic-assignment
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode aromatic-assignment
_Assigned_chem_shift_list.Entry_ID 15127
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Citrate_pH6.0
_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 0.025
_Assigned_chem_shift_list.Chem_shift_13C_err 0.25
_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
13 '2D NOESY' . . . 15127 3
14 '2D TOCSY' . . . 15127 3
16 '3D 13Caro-NOESY-HSQC' . . . 15127 3
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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 . . 15127 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.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 PHE HA H 1 4.003 0.01 . 1 . . . . 18 PHE HA . 15127 3
2 . 1 1 18 18 PHE HB2 H 1 3.385 0.01 . 2 . . . . 18 PHE HB2 . 15127 3
3 . 1 1 18 18 PHE HB3 H 1 3.254 0.01 . 2 . . . . 18 PHE HB3 . 15127 3
4 . 1 1 18 18 PHE HD1 H 1 6.792 0.01 . 1 . . . . 18 PHE HD1 . 15127 3
5 . 1 1 18 18 PHE HD2 H 1 6.792 0.01 . 1 . . . . 18 PHE HD2 . 15127 3
6 . 1 1 18 18 PHE HE1 H 1 6.889 0.01 . 1 . . . . 18 PHE HE1 . 15127 3
7 . 1 1 18 18 PHE HE2 H 1 6.889 0.01 . 1 . . . . 18 PHE HE2 . 15127 3
8 . 1 1 18 18 PHE HZ H 1 6.786 0.01 . 1 . . . . 18 PHE HZ . 15127 3
9 . 1 1 18 18 PHE CD1 C 13 129.8 0.2 . 1 . . . . 18 PHE CD1 . 15127 3
10 . 1 1 18 18 PHE CD2 C 13 129.8 0.2 . 1 . . . . 18 PHE CD2 . 15127 3
11 . 1 1 18 18 PHE CE2 C 13 127.4 0.2 . 1 . . . . 18 PHE CE2 . 15127 3
12 . 1 1 18 18 PHE CZ C 13 126.1 0.2 . 1 . . . . 18 PHE CZ . 15127 3
13 . 1 1 22 22 PHE HB2 H 1 3.576 0.01 . 2 . . . . 22 PHE HB2 . 15127 3
14 . 1 1 22 22 PHE HB3 H 1 3.093 0.01 . 2 . . . . 22 PHE HB3 . 15127 3
15 . 1 1 22 22 PHE HD1 H 1 7.440 0.01 . 1 . . . . 22 PHE HD1 . 15127 3
16 . 1 1 22 22 PHE HD2 H 1 7.440 0.01 . 1 . . . . 22 PHE HD2 . 15127 3
17 . 1 1 22 22 PHE HE1 H 1 6.721 0.01 . 1 . . . . 22 PHE HE1 . 15127 3
18 . 1 1 22 22 PHE HE2 H 1 6.721 0.01 . 1 . . . . 22 PHE HE2 . 15127 3
19 . 1 1 22 22 PHE HZ H 1 6.187 0.01 . 1 . . . . 22 PHE HZ . 15127 3
20 . 1 1 22 22 PHE CD1 C 13 128.8 0.2 . 1 . . . . 22 PHE CD1 . 15127 3
21 . 1 1 22 22 PHE CD2 C 13 128.8 0.2 . 1 . . . . 22 PHE CD2 . 15127 3
22 . 1 1 22 22 PHE CE1 C 13 128.4 0.2 . 1 . . . . 22 PHE CE1 . 15127 3
23 . 1 1 22 22 PHE CE2 C 13 128.4 0.2 . 1 . . . . 22 PHE CE2 . 15127 3
24 . 1 1 22 22 PHE CZ C 13 126.9 0.2 . 1 . . . . 22 PHE CZ . 15127 3
25 . 1 1 41 41 PHE HA H 1 5.016 0.01 . 1 . . . . 41 PHE HA . 15127 3
26 . 1 1 41 41 PHE HB2 H 1 3.116 0.01 . 2 . . . . 41 PHE HB2 . 15127 3
27 . 1 1 41 41 PHE HD1 H 1 6.882 0.01 . 1 . . . . 41 PHE HD1 . 15127 3
28 . 1 1 41 41 PHE HD2 H 1 6.882 0.01 . 1 . . . . 41 PHE HD2 . 15127 3
29 . 1 1 41 41 PHE HE1 H 1 7.010 0.01 . 1 . . . . 41 PHE HE1 . 15127 3
30 . 1 1 41 41 PHE HE2 H 1 7.010 0.01 . 1 . . . . 41 PHE HE2 . 15127 3
31 . 1 1 41 41 PHE HZ H 1 6.835 0.01 . 1 . . . . 41 PHE HZ . 15127 3
32 . 1 1 41 41 PHE CD1 C 13 130.9 0.2 . 1 . . . . 41 PHE CD1 . 15127 3
33 . 1 1 41 41 PHE CD2 C 13 130.9 0.2 . 1 . . . . 41 PHE CD2 . 15127 3
34 . 1 1 41 41 PHE CE1 C 13 128.1 0.2 . 1 . . . . 41 PHE CE1 . 15127 3
35 . 1 1 41 41 PHE CE2 C 13 128.1 0.2 . 1 . . . . 41 PHE CE2 . 15127 3
36 . 1 1 45 45 TYR HA H 1 5.075 0.01 . 1 . . . . 45 TYR HA . 15127 3
37 . 1 1 45 45 TYR HB2 H 1 2.994 0.01 . 2 . . . . 45 TYR HB2 . 15127 3
38 . 1 1 45 45 TYR HD1 H 1 6.038 0.01 . 1 . . . . 45 TYR HD1 . 15127 3
39 . 1 1 45 45 TYR HD2 H 1 6.038 0.01 . 1 . . . . 45 TYR HD2 . 15127 3
40 . 1 1 45 45 TYR HE1 H 1 6.500 0.01 . 1 . . . . 45 TYR HE1 . 15127 3
41 . 1 1 45 45 TYR HE2 H 1 6.500 0.01 . 1 . . . . 45 TYR HE2 . 15127 3
42 . 1 1 45 45 TYR CD1 C 13 132.1 0.2 . 1 . . . . 45 TYR CD1 . 15127 3
43 . 1 1 45 45 TYR CD2 C 13 132.1 0.2 . 1 . . . . 45 TYR CD2 . 15127 3
44 . 1 1 45 45 TYR CE1 C 13 115.7 0.2 . 1 . . . . 45 TYR CE1 . 15127 3
45 . 1 1 45 45 TYR CE2 C 13 115.7 0.2 . 1 . . . . 45 TYR CE2 . 15127 3
46 . 1 1 62 62 TYR HA H 1 4.798 0.01 . 1 . . . . 62 TYR HA . 15127 3
47 . 1 1 62 62 TYR HB2 H 1 3.242 0.01 . 2 . . . . 62 TYR HB2 . 15127 3
48 . 1 1 62 62 TYR HD1 H 1 7.289 0.01 . 1 . . . . 62 TYR HD1 . 15127 3
49 . 1 1 62 62 TYR HD2 H 1 7.289 0.01 . 1 . . . . 62 TYR HD2 . 15127 3
50 . 1 1 62 62 TYR HE1 H 1 6.717 0.01 . 1 . . . . 62 TYR HE1 . 15127 3
51 . 1 1 62 62 TYR HE2 H 1 6.717 0.01 . 1 . . . . 62 TYR HE2 . 15127 3
52 . 1 1 62 62 TYR CD1 C 13 129.9 0.2 . 1 . . . . 62 TYR CD1 . 15127 3
53 . 1 1 62 62 TYR CD2 C 13 129.9 0.2 . 1 . . . . 62 TYR CD2 . 15127 3
54 . 1 1 62 62 TYR CE1 C 13 116.0 0.2 . 1 . . . . 62 TYR CE1 . 15127 3
55 . 1 1 62 62 TYR CE2 C 13 116.0 0.2 . 1 . . . . 62 TYR CE2 . 15127 3
56 . 1 1 64 64 PHE HA H 1 4.423 0.01 . 1 . . . . 64 PHE HA . 15127 3
57 . 1 1 64 64 PHE HB2 H 1 3.234 0.01 . 2 . . . . 64 PHE HB2 . 15127 3
58 . 1 1 64 64 PHE HB3 H 1 3.141 0.01 . 2 . . . . 64 PHE HB3 . 15127 3
59 . 1 1 64 64 PHE HD1 H 1 6.917 0.01 . 1 . . . . 64 PHE HD1 . 15127 3
60 . 1 1 64 64 PHE HD2 H 1 6.917 0.01 . 1 . . . . 64 PHE HD2 . 15127 3
61 . 1 1 64 64 PHE HE1 H 1 6.223 0.01 . 1 . . . . 64 PHE HE1 . 15127 3
62 . 1 1 64 64 PHE HE2 H 1 6.223 0.01 . 1 . . . . 64 PHE HE2 . 15127 3
63 . 1 1 64 64 PHE HZ H 1 5.661 0.01 . 1 . . . . 64 PHE HZ . 15127 3
64 . 1 1 64 64 PHE CD1 C 13 128.1 0.2 . 1 . . . . 64 PHE CD1 . 15127 3
65 . 1 1 64 64 PHE CD2 C 13 128.1 0.2 . 1 . . . . 64 PHE CD2 . 15127 3
66 . 1 1 64 64 PHE CE1 C 13 127.8 0.2 . 1 . . . . 64 PHE CE1 . 15127 3
67 . 1 1 64 64 PHE CE2 C 13 127.8 0.2 . 1 . . . . 64 PHE CE2 . 15127 3
68 . 1 1 64 64 PHE CZ C 13 125.8 0.2 . 1 . . . . 64 PHE CZ . 15127 3
69 . 1 1 68 68 HIS HA H 1 4.586 0.01 . 1 . . . . 68 HIS HA . 15127 3
70 . 1 1 68 68 HIS HB2 H 1 3.599 0.01 . 2 . . . . 68 HIS HB2 . 15127 3
71 . 1 1 68 68 HIS HB3 H 1 3.357 0.01 . 2 . . . . 68 HIS HB3 . 15127 3
72 . 1 1 68 68 HIS HD2 H 1 7.457 0.01 . 1 . . . . 68 HIS HD2 . 15127 3
73 . 1 1 68 68 HIS HE1 H 1 7.904 0.01 . 1 . . . . 68 HIS HE1 . 15127 3
74 . 1 1 68 68 HIS CD2 C 13 119.9 0.2 . 1 . . . . 68 HIS CD2 . 15127 3
75 . 1 1 68 68 HIS CE1 C 13 132.6 0.2 . 1 . . . . 68 HIS CE1 . 15127 3
76 . 1 1 73 73 HIS HA H 1 5.293 0.01 . 1 . . . . 73 HIS HA . 15127 3
77 . 1 1 73 73 HIS HB2 H 1 3.658 0.01 . 2 . . . . 73 HIS HB2 . 15127 3
78 . 1 1 73 73 HIS HB3 H 1 3.377 0.01 . 2 . . . . 73 HIS HB3 . 15127 3
79 . 1 1 73 73 HIS HD2 H 1 7.506 0.01 . 1 . . . . 73 HIS HD2 . 15127 3
80 . 1 1 73 73 HIS HE1 H 1 8.571 0.01 . 1 . . . . 73 HIS HE1 . 15127 3
81 . 1 1 73 73 HIS CD2 C 13 119.8 0.2 . 1 . . . . 73 HIS CD2 . 15127 3
82 . 1 1 80 80 PHE HA H 1 4.241 0.01 . 1 . . . . 80 PHE HA . 15127 3
83 . 1 1 80 80 PHE HB2 H 1 3.315 0.01 . 2 . . . . 80 PHE HB2 . 15127 3
84 . 1 1 80 80 PHE HD1 H 1 7.024 0.01 . 1 . . . . 80 PHE HD1 . 15127 3
85 . 1 1 80 80 PHE HD2 H 1 7.024 0.01 . 1 . . . . 80 PHE HD2 . 15127 3
86 . 1 1 80 80 PHE HE1 H 1 7.086 0.01 . 1 . . . . 80 PHE HE1 . 15127 3
87 . 1 1 80 80 PHE HE2 H 1 7.086 0.01 . 1 . . . . 80 PHE HE2 . 15127 3
88 . 1 1 80 80 PHE HZ H 1 7.086 0.01 . 1 . . . . 80 PHE HZ . 15127 3
89 . 1 1 112 112 TRP HE1 H 1 9.713 0.01 . 1 . . . . 112 TRP HE1 . 15127 3
90 . 1 1 112 112 TRP HE3 H 1 6.956 0.01 . 1 . . . . 112 TRP HE3 . 15127 3
91 . 1 1 112 112 TRP HZ2 H 1 7.414 0.01 . 1 . . . . 112 TRP HZ2 . 15127 3
92 . 1 1 112 112 TRP HZ3 H 1 7.386 0.01 . 1 . . . . 112 TRP HZ3 . 15127 3
93 . 1 1 112 112 TRP HH2 H 1 6.943 0.01 . 1 . . . . 112 TRP HH2 . 15127 3
94 . 1 1 112 112 TRP CE3 C 13 119.7 0.2 . 1 . . . . 112 TRP CE3 . 15127 3
95 . 1 1 112 112 TRP CZ2 C 13 112.5 0.2 . 1 . . . . 112 TRP CZ2 . 15127 3
96 . 1 1 112 112 TRP CZ3 C 13 117.6 0.2 . 1 . . . . 112 TRP CZ3 . 15127 3
97 . 1 1 112 112 TRP CH2 C 13 121.3 0.2 . 1 . . . . 112 TRP CH2 . 15127 3
98 . 1 1 115 115 PHE HA H 1 5.760 0.01 . 1 . . . . 115 PHE HA . 15127 3
99 . 1 1 115 115 PHE HB2 H 1 2.946 0.01 . 2 . . . . 115 PHE HB2 . 15127 3
100 . 1 1 115 115 PHE HB3 H 1 2.860 0.01 . 2 . . . . 115 PHE HB3 . 15127 3
101 . 1 1 115 115 PHE HD1 H 1 7.116 0.01 . 1 . . . . 115 PHE HD1 . 15127 3
102 . 1 1 115 115 PHE HD2 H 1 7.116 0.01 . 1 . . . . 115 PHE HD2 . 15127 3
103 . 1 1 115 115 PHE HE1 H 1 7.260 0.01 . 1 . . . . 115 PHE HE1 . 15127 3
104 . 1 1 115 115 PHE HE2 H 1 7.260 0.01 . 1 . . . . 115 PHE HE2 . 15127 3
105 . 1 1 115 115 PHE HZ H 1 6.992 0.01 . 1 . . . . 115 PHE HZ . 15127 3
106 . 1 1 115 115 PHE CD1 C 13 129.3 0.2 . 1 . . . . 115 PHE CD1 . 15127 3
107 . 1 1 115 115 PHE CD2 C 13 129.3 0.2 . 1 . . . . 115 PHE CD2 . 15127 3
108 . 1 1 115 115 PHE CZ C 13 126.3 0.2 . 1 . . . . 115 PHE CZ . 15127 3
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save_